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)
-385.869197
Description
S0
Multiplicity
1
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)
-0.410884
#
Atom
Basis Sets
1
Carbon(C, 6, 12)
CC-PVDZ
2
Carbon(C, 6, 12)
CC-PVDZ
3
Carbon(C, 6, 12)
CC-PVDZ
4
Carbon(C, 6, 12)
CC-PVDZ
5
Carbon(C, 6, 12)
CC-PVDZ
6
Carbon(C, 6, 12)
CC-PVDZ
7
Carbon(C, 6, 12)
CC-PVDZ
8
Carbon(C, 6, 12)
CC-PVDZ
9
Carbon(C, 6, 12)
CC-PVDZ
10
Carbon(C, 6, 12)
CC-PVDZ
11
Hydrogen(H, 1, 1)
CC-PVDZ
12
Hydrogen(H, 1, 1)
CC-PVDZ
13
Hydrogen(H, 1, 1)
CC-PVDZ
14
Hydrogen(H, 1, 1)
CC-PVDZ
15
Hydrogen(H, 1, 1)
CC-PVDZ
16
Hydrogen(H, 1, 1)
CC-PVDZ
17
Hydrogen(H, 1, 1)
CC-PVDZ
18
Hydrogen(H, 1, 1)
CC-PVDZ