Azulene (C10H8)
General Molecule Info
Charge: 1
Inchi:1S/C10H9/c1-2-5-9-7-4-8-10(9)6-3-1/h1-3,5-8H,4H2/q+1
Electronic States
Energy
(eV)
-385.714403
Description
D0
Multiplicity
2
Is Minimum
yes
Symmetry Group
C2v
Symmetry Elements
E
C2(z)
sigmav(xz)
sigmav(yz)
Dipole Moments
mu_x(Debye)
0.000000 mu_y
(Debye)
0.000000 mu_z
(Debye)
-0.168072
#
Atom
Basis Sets
1
Carbon(C, 6, 12)
CC-PVTZ
2
Carbon(C, 6, 12)
CC-PVTZ
3
Carbon(C, 6, 12)
CC-PVTZ
4
Carbon(C, 6, 12)
CC-PVTZ
5
Carbon(C, 6, 12)
CC-PVTZ
6
Carbon(C, 6, 12)
CC-PVTZ
7
Carbon(C, 6, 12)
CC-PVTZ
8
Carbon(C, 6, 12)
CC-PVTZ
9
Carbon(C, 6, 12)
CC-PVTZ
10
Carbon(C, 6, 12)
CC-PVTZ
11
Hydrogen(H, 1, 1)
CC-PVTZ
12
Hydrogen(H, 1, 1)
CC-PVTZ
13
Hydrogen(H, 1, 1)
CC-PVTZ
14
Hydrogen(H, 1, 1)
CC-PVTZ
15
Hydrogen(H, 1, 1)
CC-PVTZ
16
Hydrogen(H, 1, 1)
CC-PVTZ
17
Hydrogen(H, 1, 1)
CC-PVTZ
18
Hydrogen(H, 1, 1)
CC-PVTZ