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: |
-3744.34456810 |
Eh |
| Energy |
Value |
Units |
| HF |
-3744.3445681 |
Eh |
Dipole moment (Debye)
Dipole moment
| X |
Y |
Z |
Total |
| -9.6271 |
-5.4486 |
0.6512 |
11.0812 |
Quadrupole moment
| XX |
YY |
ZZ |
XY |
XZ |
YZ |
| -349.6127 |
-342.5632 |
-345.2861 |
-31.1241 |
17.0514 |
2.4190 |
Report data 
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