Charge: -1
Inchi:1S/C18H12/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18/h1-12H/q-1
Electronic States
Energy
(eV)
-693.221411
Description
D0
Multiplicity
2
Is Minimum
yes
Symmetry Group
Cs
Symmetry Elements
E
sigmah(xy)
Dipole Moments
mu_x(Debye)
-0.049431 mu_y
(Debye)
0.776225 mu_z
(Debye)
0.000000
Energy
(eV)
-693.218089
Description
D0
Multiplicity
2
Is Minimum
no
Symmetry Group
Cs
Symmetry Elements
E
sigmah(xy)
Dipole Moments
mu_x(Debye)
0.000791 mu_y
(Debye)
0.797403 mu_z
(Debye)
0.000000
Energy
(eV)
-692.286426
Description
D0
Multiplicity
2
Is Minimum
yes
Symmetry Group
Cs
Symmetry Elements
E
sigmah(xy)
Dipole Moments
mu_x(Debye)
-0.136426 mu_y
(Debye)
0.708963 mu_z
(Debye)
0.000000
Energy
(eV)
-692.286424
Description
D0
Multiplicity
2
Is Minimum
yes
Symmetry Group
Cs
Symmetry Elements
E
sigmah(xy)
Rotational Constants
(cm-1)
0.039055 b
(cm-1)
0.008439 c
(cm-1)
0.006940
Dipole Moments
mu_x(Debye)
-0.136286 mu_y
(Debye)
0.709094 mu_z
(Debye)
0.000000
Vibration Analisys
Harmonic:
link
Anharmonic:
None
Charge: 0
Inchi:1S/C18H12/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18/h1-12H
Electronic States
Energy
(eV)
-693.200696
Description
S0
Multiplicity
1
Is Minimum
yes
Symmetry Group
Cs
Symmetry Elements
E
sigmah(xy)
Dipole Moments
mu_x(Debye)
0.016019 mu_y
(Debye)
-0.003369 mu_z
(Debye)
0.000000
Ionisation Energies
theoretic adiabatic ionisation energy -0.256532 eV Charge: 1; Multiplicity: 2
Energy
(eV)
-692.284437
Description
S0
Multiplicity
1
Is Minimum
yes
Symmetry Group
Cs
Symmetry Elements
E
sigmah(xy)
Dipole Moments
mu_x(Debye)
0.023000 mu_y
(Debye)
-0.002469 mu_z
(Debye)
0.000000
Energy
(eV)
-692.284436
Description
S0
Multiplicity
1
Is Minimum
yes
Symmetry Group
Cs
Symmetry Elements
E
sigmah(xy)
Rotational Constants
(cm-1)
0.039058 b
(cm-1)
0.008542 c
(cm-1)
0.007009
Dipole Moments
mu_x(Debye)
0.022979 mu_y
(Debye)
-0.002452 mu_z
(Debye)
0.000000
Vibration Analisys
Harmonic:
link
Anharmonic:
None
Charge: 1
Inchi:1S/C18H12/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18/h1-12H/q+1
Electronic States
Energy
(eV)
-692.944164
Description
D0
Multiplicity
2
Is Minimum
yes
Symmetry Group
Cs
Symmetry Elements
E
sigmah(xy)
Dipole Moments
mu_x(Debye)
-0.123811 mu_y
(Debye)
0.568823 mu_z
(Debye)
0.000000
Ionisation Energies
theoretic adiabatic electron affinity 0.256532 eV Charge: 0; Multiplicity: 1
Energy
(eV)
-692.941625
Description
D0
Multiplicity
2
Is Minimum
no
Symmetry Group
Cs
Symmetry Elements
E
sigmah(xy)
Dipole Moments
mu_x(Debye)
0.099085 mu_y
(Debye)
-0.628342 mu_z
(Debye)
0.000000
Energy
(eV)
-692.036027
Description
D0
Multiplicity
2
Is Minimum
yes
Symmetry Group
Cs
Symmetry Elements
E
sigmah(xy)
Dipole Moments
mu_x(Debye)
0.129069 mu_y
(Debye)
-0.561472 mu_z
(Debye)
0.000000
Energy
(eV)
-692.036025
Description
D0
Multiplicity
2
Is Minimum
yes
Symmetry Group
Cs
Symmetry Elements
E
sigmah(xy)
Rotational Constants
(cm-1)
0.039316 b
(cm-1)
0.008516 c
(cm-1)
0.007000
Dipole Moments
mu_x(Debye)
0.129188 mu_y
(Debye)
-0.561247 mu_z
(Debye)
0.000000
Vibration Analisys
Harmonic:
link
Anharmonic:
None
Charge: 2
Inchi:1S/C18H12/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18/h1-12H/q+2
Electronic States
Energy
(eV)
-692.534155
Description
S0
Multiplicity
1
Is Minimum
yes
Symmetry Group
Cs
Symmetry Elements
E
sigmah(xy)
Dipole Moments
mu_x(Debye)
-0.249861 mu_y
(Debye)
0.676588 mu_z
(Debye)
0.000000
Energy
(eV)
-692.530985
Description
S0
Multiplicity
1
Is Minimum
no
Symmetry Group
Cs
Symmetry Elements
E
sigmah(xy)
Dipole Moments
mu_x(Debye)
0.207012 mu_y
(Debye)
-0.872445 mu_z
(Debye)
0.000000
Energy
(eV)
-692.523637
Description
S0
Multiplicity
1
Is Minimum
no
Symmetry Group
Cs
Symmetry Elements
E
sigmah(xy)
Dipole Moments
mu_x(Debye)
0.160621 mu_y
(Debye)
-0.908837 mu_z
(Debye)
0.000000
Energy
(eV)
-691.629993
Description
S0
Multiplicity
1
Is Minimum
yes
Symmetry Group
Cs
Symmetry Elements
E
sigmah(xy)
Dipole Moments
mu_x(Debye)
-0.273628 mu_y
(Debye)
0.677568 mu_z
(Debye)
0.000000
Energy
(eV)
-691.629989
Description
S0
Multiplicity
1
Is Minimum
yes
Symmetry Group
Cs
Symmetry Elements
E
sigmah(xy)
Rotational Constants
(cm-1)
0.039815 b
(cm-1)
0.008416 c
(cm-1)
0.006947
Dipole Moments
mu_x(Debye)
-0.273513 mu_y
(Debye)
0.677948 mu_z
(Debye)
0.000000
Vibration Analisys
Harmonic:
link
Anharmonic:
None
Energy
(eV)
-692.526965
Description
T1
Multiplicity
3
Is Minimum
yes
Symmetry Group
Cs
Symmetry Elements
E
sigmah(xy)
Dipole Moments
mu_x(Debye)
0.114324 mu_y
(Debye)
-0.213796 mu_z
(Debye)
0.000000
Energy
(eV)
-692.523502
Description
T1
Multiplicity
3
Is Minimum
no
Symmetry Group
Cs
Symmetry Elements
E
sigmah(xy)
Dipole Moments
mu_x(Debye)
-0.093095 mu_y
(Debye)
0.218344 mu_z
(Debye)
0.000000
Energy
(eV)
-692.521386
Description
T1
Multiplicity
3
Is Minimum
no
Symmetry Group
Cs
Symmetry Elements
E
sigmah(xy)
Dipole Moments
mu_x(Debye)
-0.098159 mu_y
(Debye)
0.185195 mu_z
(Debye)
0.000000
Energy
(eV)
-691.622425
Description
T1
Multiplicity
3
Is Minimum
yes
Symmetry Group
Cs
Symmetry Elements
E
sigmah(xy)
Dipole Moments
mu_x(Debye)
0.104130 mu_y
(Debye)
-0.211082 mu_z
(Debye)
0.000000