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= 16.700000 |
|
Eps(inf)= 1.625625 |
JOB |
Energies
Energy |
Value |
Units |
SCF Done: |
-2682.48988252 |
Eh |
Energy |
Value |
Units |
HF |
-2682.4898825 |
Eh |
Dipole moment (Debye)
Dipole moment
X |
Y |
Z |
Total |
10.1759 |
0.7192 |
-0.3839 |
10.2085 |
Quadrupole moment
XX |
YY |
ZZ |
XY |
XZ |
YZ |
-154.3345 |
-157.1246 |
-138.8535 |
1.3346 |
-5.1490 |
-3.5916 |
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