MOLECULAR INFO
Charge / Multiplicity: |
1 1 |
Full point group
|
|
|
|
Full point group |
C1 |
NOp |
1 |
Polarizable Continuum Model (PCM)
|
|
Model: |
PCM |
Atomic radii |
SMD-Coulomb. |
Solvent |
Generic |
|
Eps= 7.790000 |
|
Eps(inf)= 1.408500 |
JOB |
Energies
Energy |
Value |
Units |
SCF Done: |
-4810.89805704 |
Eh |
Energy |
Value |
Units |
HF |
-4810.898057 |
Eh |
Dipole moment (Debye)
Dipole moment
X |
Y |
Z |
Total |
-2.9156 |
2.4319 |
-1.3552 |
4.0313 |
Quadrupole moment
XX |
YY |
ZZ |
XY |
XZ |
YZ |
-400.5736 |
-432.9204 |
-432.6196 |
-22.3108 |
-8.7355 |
-18.3355 |
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