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 |
Acetonitrile |
|
Eps= 35.688000 |
|
Eps(inf)= 1.806874 |
JOB |
Energies
Energy |
Value |
Units |
SCF Done: |
-4045.12061118 |
Eh |
Energy |
Value |
Units |
HF |
-4045.1206112 |
Eh |
Dipole moment (Debye)
Dipole moment
X |
Y |
Z |
Total |
-2.2644 |
-1.5844 |
0.4964 |
2.8079 |
Quadrupole moment
XX |
YY |
ZZ |
XY |
XZ |
YZ |
-318.4095 |
-309.5267 |
-397.3454 |
-4.9067 |
3.6319 |
2.8639 |
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