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: |
-2766.76965820 |
Eh |
Energy |
Value |
Units |
HF |
-2766.7696582 |
Eh |
Dipole moment (Debye)
Dipole moment
X |
Y |
Z |
Total |
-9.4262 |
3.9860 |
0.6066 |
10.2523 |
Quadrupole moment
XX |
YY |
ZZ |
XY |
XZ |
YZ |
-341.5701 |
-330.8903 |
-324.6736 |
-20.4363 |
1.6229 |
24.8394 |
Report data This HTML file