MOLECULAR INFO
Charge / Multiplicity: |
0 1 |
Full point group
|
|
|
|
Full point group |
C1 |
NOp |
1 |
Polarizable Continuum Model (PCM)
|
|
Model: |
PCM |
Atomic radii |
SMD-Coulomb. |
Solvent |
o-DiChloroBenzene |
|
Eps= 9.994900 |
|
Eps(inf)= 2.407152 |
JOB |
Energies
Energy |
Value |
Units |
SCF Done: |
-3434.36777006 |
Eh |
Energy |
Value |
Units |
HF |
-3434.3677701 |
Eh |
Dipole moment (Debye)
Dipole moment
X |
Y |
Z |
Total |
-1.8807 |
-1.6140 |
0.2220 |
2.4882 |
Quadrupole moment
XX |
YY |
ZZ |
XY |
XZ |
YZ |
-535.3642 |
-425.9940 |
-447.6480 |
-4.0885 |
0.5981 |
0.7520 |
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