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: |
-1536.86689048 |
Eh |
Energy |
Value |
Units |
HF |
-1536.8668905 |
Eh |
Dipole moment (Debye)
Dipole moment
X |
Y |
Z |
Total |
-10.7183 |
-6.3417 |
-1.2283 |
12.5143 |
Quadrupole moment
XX |
YY |
ZZ |
XY |
XZ |
YZ |
-130.6633 |
-186.7719 |
-163.9836 |
7.7974 |
19.7513 |
2.7094 |
Report data
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