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 |
CycloHexanone |
|
Eps= 15.619000 |
|
Eps(inf)= 2.104530 |
JOB |
Energies
Energy |
Value |
Units |
SCF Done: |
-2756.02773868 |
Eh |
Energy |
Value |
Units |
HF |
-2756.0277387 |
Eh |
Dipole moment (Debye)
Dipole moment
X |
Y |
Z |
Total |
7.5728 |
6.9842 |
8.2394 |
13.1914 |
Quadrupole moment
XX |
YY |
ZZ |
XY |
XZ |
YZ |
-229.0647 |
-339.7362 |
-335.2441 |
-13.5402 |
0.3275 |
14.7127 |
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