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: |
-2370.77099492 |
Eh |
Energy |
Value |
Units |
HF |
-2370.7709949 |
Eh |
Dipole moment (Debye)
Dipole moment
X |
Y |
Z |
Total |
-1.0256 |
3.0905 |
-2.9859 |
4.4180 |
Quadrupole moment
XX |
YY |
ZZ |
XY |
XZ |
YZ |
-281.2489 |
-261.9070 |
-280.5234 |
21.7178 |
-2.3664 |
-25.2602 |
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