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 |
TetraHydroFuran |
|
Eps= 7.425700 |
|
Eps(inf)= 1.974025 |
JOB |
Energies
Energy |
Value |
Units |
SCF Done: |
-2630.95344258 |
Eh |
Energy |
Value |
Units |
HF |
-2630.9534426 |
Eh |
Dipole moment (Debye)
Dipole moment
X |
Y |
Z |
Total |
6.9163 |
0.0000 |
-0.0001 |
6.9163 |
Quadrupole moment
XX |
YY |
ZZ |
XY |
XZ |
YZ |
-183.0572 |
-161.0763 |
-195.3723 |
-0.0001 |
-0.0001 |
-0.2135 |
Report data
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