Charge: -1
Inchi:1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H/q-1
Electronic States
Energy
(eV)
-769.464822
Description
D0
Multiplicity
2
Is Minimum
yes
Symmetry Group
Cs
Symmetry Elements
E
sigmah(xy)
Dipole Moments
mu_x(Debye)
0.150024 mu_y
(Debye)
0.103061 mu_z
(Debye)
0.000000
Ionisation Energies
theoretic adiabatic ionisation energy -0.696468 eV Charge: 2; Multiplicity: 3
Energy
(eV)
-769.461240
Description
D0
Multiplicity
2
Is Minimum
no
Symmetry Group
Cs
Symmetry Elements
E
sigmah(xy)
Dipole Moments
mu_x(Debye)
0.140696 mu_y
(Debye)
0.107448 mu_z
(Debye)
0.000000
Energy
(eV)
-768.430155
Description
D0
Multiplicity
2
Is Minimum
yes
Symmetry Group
Cs
Symmetry Elements
E
sigmah(xy)
Dipole Moments
mu_x(Debye)
0.184392 mu_y
(Debye)
0.136149 mu_z
(Debye)
0.000000
Energy
(eV)
-768.430154
Description
D0
Multiplicity
2
Is Minimum
yes
Symmetry Group
Cs
Symmetry Elements
E
sigmah(xy)
Rotational Constants
(cm-1)
0.028456 b
(cm-1)
0.008441 c
(cm-1)
0.006510
Dipole Moments
mu_x(Debye)
0.184378 mu_y
(Debye)
0.136176 mu_z
(Debye)
0.000000
Vibration Analisys
Harmonic:
link
Anharmonic:
None
Charge: 0
Inchi:1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H
Electronic States
Energy
(eV)
-769.436474
Description
S0
Multiplicity
1
Is Minimum
yes
Symmetry Group
Cs
Symmetry Elements
E
sigmah(xy)
Dipole Moments
mu_x(Debye)
-0.004675 mu_y
(Debye)
-0.003938 mu_z
(Debye)
0.000000
Ionisation Energies
theoretic adiabatic ionisation energy -0.246644 eV Charge: 1; Multiplicity: 2
Energy
(eV)
-768.418757
Description
S0
Multiplicity
1
Is Minimum
yes
Symmetry Group
Cs
Symmetry Elements
E
sigmah(xy)
Dipole Moments
mu_x(Debye)
-0.014439 mu_y
(Debye)
-0.011307 mu_z
(Debye)
0.000000
Energy
(eV)
-768.418761
Description
S1
Multiplicity
1
Is Minimum
yes
Symmetry Group
Cs
Symmetry Elements
E
sigmah(xy)
Rotational Constants
(cm-1)
0.028365 b
(cm-1)
0.008556 c
(cm-1)
0.006573
Dipole Moments
mu_x(Debye)
-0.014285 mu_y
(Debye)
-0.011538 mu_z
(Debye)
0.000000
Vibration Analisys
Harmonic:
link
Anharmonic:
None
Charge: 1
Inchi:1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H/q+1
Electronic States
Energy
(eV)
-769.189830
Description
D0
Multiplicity
2
Is Minimum
yes
Symmetry Group
Cs
Symmetry Elements
E
sigmah(xy)
Dipole Moments
mu_x(Debye)
-0.123255 mu_y
(Debye)
-0.130900 mu_z
(Debye)
0.000000
Ionisation Energies
theoretic adiabatic electron affinity 0.246644 eV Charge: 0; Multiplicity: 1
Energy
(eV)
-769.187234
Description
D0
Multiplicity
2
Is Minimum
no
Symmetry Group
Cs
Symmetry Elements
E
sigmah(xy)
Dipole Moments
mu_x(Debye)
-0.138924 mu_y
(Debye)
-0.118289 mu_z
(Debye)
0.000000
Energy
(eV)
-768.180630
Description
D0
Multiplicity
2
Is Minimum
yes
Symmetry Group
Cs
Symmetry Elements
E
sigmah(xy)
Dipole Moments
mu_x(Debye)
-0.124406 mu_y
(Debye)
-0.131611 mu_z
(Debye)
0.000000
Energy
(eV)
-768.180628
Description
D0
Multiplicity
2
Is Minimum
yes
Symmetry Group
Cs
Symmetry Elements
E
sigmah(xy)
Rotational Constants
(cm-1)
0.028570 b
(cm-1)
0.008520 c
(cm-1)
0.006563
Dipole Moments
mu_x(Debye)
-0.124483 mu_y
(Debye)
-0.131479 mu_z
(Debye)
0.000000
Vibration Analisys
Harmonic:
link
Anharmonic:
None
Charge: 2
Inchi:1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H/q+2
Electronic States
Energy
(eV)
-768.794949
Description
S0
Multiplicity
1
Is Minimum
yes
Symmetry Group
Cs
Symmetry Elements
E
sigmah(xy)
Dipole Moments
mu_x(Debye)
-0.166730 mu_y
(Debye)
0.003220 mu_z
(Debye)
0.000000
Energy
(eV)
-768.792349
Description
S0
Multiplicity
1
Is Minimum
no
Symmetry Group
Cs
Symmetry Elements
E
sigmah(xy)
Dipole Moments
mu_x(Debye)
0.202442 mu_y
(Debye)
0.020500 mu_z
(Debye)
0.000000
Energy
(eV)
-768.784788
Description
S0
Multiplicity
1
Is Minimum
no
Symmetry Group
Cs
Symmetry Elements
E
sigmah(xy)
Dipole Moments
mu_x(Debye)
-0.203280 mu_y
(Debye)
-0.013524 mu_z
(Debye)
0.000000
Energy
(eV)
-767.790234
Description
S0
Multiplicity
1
Is Minimum
yes
Symmetry Group
Cs
Symmetry Elements
E
sigmah(xy)
Rotational Constants
(cm-1)
0.028699 b
(cm-1)
0.008462 c
(cm-1)
0.006535
Dipole Moments
mu_x(Debye)
-0.179560 mu_y
(Debye)
-0.003555 mu_z
(Debye)
0.000000
Vibration Analisys
Harmonic:
link
Anharmonic:
None
Energy
(eV)
-767.790232
Description
S0
Multiplicity
1
Is Minimum
yes
Symmetry Group
Cs
Symmetry Elements
E
sigmah(xy)
Dipole Moments
mu_x(Debye)
-0.179812 mu_y
(Debye)
-0.004001 mu_z
(Debye)
0.000000
Energy
(eV)
-768.768355
Description
T1
Multiplicity
3
Is Minimum
yes
Symmetry Group
Cs
Symmetry Elements
E
sigmah(xy)
Dipole Moments
mu_x(Debye)
-0.028802 mu_y
(Debye)
-0.485804 mu_z
(Debye)
0.000000
Ionisation Energies
theoretic adiabatic electron affinity 0.696468 eV Charge: -1; Multiplicity: 2
Energy
(eV)
-768.764393
Description
T1
Multiplicity
3
Is Minimum
no
Symmetry Group
Cs
Symmetry Elements
E
sigmah(xy)
Dipole Moments
mu_x(Debye)
-0.052370 mu_y
(Debye)
-0.430420 mu_z
(Debye)
0.000000
Energy
(eV)
-768.763856
Description
T1
Multiplicity
3
Is Minimum
no
Symmetry Group
Cs
Symmetry Elements
E
sigmah(xy)
Dipole Moments
mu_x(Debye)
0.034121 mu_y
(Debye)
0.385528 mu_z
(Debye)
0.000000
Energy
(eV)
-767.762524
Description
T1
Multiplicity
3
Is Minimum
yes
Symmetry Group
Cs
Symmetry Elements
E
sigmah(xy)
Dipole Moments
mu_x(Debye)
-0.024772 mu_y
(Debye)
-0.493775 mu_z
(Debye)
0.000000