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: |
-1407.07256920 |
Eh |
Energy |
Value |
Units |
HF |
-1407.0725692 |
Eh |
MP2 |
-1407.9985042 |
Eh |
Dipole moment (Debye)
Dipole moment
X |
Y |
Z |
Total |
1.7549 |
-0.9816 |
-4.1909 |
4.6483 |
Quadrupole moment
XX |
YY |
ZZ |
XY |
XZ |
YZ |
-132.8493 |
-172.9345 |
-158.7116 |
5.1766 |
6.3889 |
3.8953 |
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