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: |
-2679.61384245 |
Eh |
Energy |
Value |
Units |
HF |
-2679.6138424 |
Eh |
Dipole moment (Debye)
Dipole moment
X |
Y |
Z |
Total |
0.2668 |
3.0659 |
-0.1394 |
3.0806 |
Quadrupole moment
XX |
YY |
ZZ |
XY |
XZ |
YZ |
-279.0622 |
-315.7088 |
-325.1241 |
24.7918 |
-23.7854 |
-28.4321 |
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