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: |
-1935.54767348 |
Eh |
Energy |
Value |
Units |
HF |
-1935.5476735 |
Eh |
Dipole moment (Debye)
Dipole moment
X |
Y |
Z |
Total |
5.2912 |
3.8538 |
1.6754 |
6.7569 |
Quadrupole moment
XX |
YY |
ZZ |
XY |
XZ |
YZ |
-283.9146 |
-236.5881 |
-276.4832 |
-0.0715 |
1.2673 |
-29.2508 |
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