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 |
Toluene |
|
Eps= 2.374100 |
|
Eps(inf)= 2.238315 |
JOB |
Energies
Energy |
Value |
Units |
SCF Done: |
-5534.75451746 |
Eh |
Energy |
Value |
Units |
HF |
-5534.7545175 |
Eh |
Dipole moment (Debye)
Dipole moment
X |
Y |
Z |
Total |
-6.0919 |
-8.5406 |
-7.1875 |
12.7167 |
Quadrupole moment
XX |
YY |
ZZ |
XY |
XZ |
YZ |
-322.8851 |
-323.9764 |
-334.5617 |
38.1762 |
-1.3564 |
28.5574 |
Report data This HTML file