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: |
-2766.77002064 |
Eh |
Energy |
Value |
Units |
HF |
-2766.7700206 |
Eh |
Dipole moment (Debye)
Dipole moment
X |
Y |
Z |
Total |
6.6306 |
5.7856 |
0.0721 |
8.8002 |
Quadrupole moment
XX |
YY |
ZZ |
XY |
XZ |
YZ |
-313.7399 |
-331.4227 |
-346.7828 |
29.3577 |
6.7538 |
9.1816 |
Report data This HTML file