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 |
Toluene |
|
Eps= 2.374100 |
|
Eps(inf)= 2.238315 |
JOB |
Energies
Energy |
Value |
Units |
SCF Done: |
-5534.76601041 |
Eh |
Energy |
Value |
Units |
HF |
-5534.7660104 |
Eh |
Dipole moment (Debye)
Dipole moment
X |
Y |
Z |
Total |
-2.2774 |
14.7511 |
4.7779 |
15.6720 |
Quadrupole moment
XX |
YY |
ZZ |
XY |
XZ |
YZ |
-301.6790 |
-347.9356 |
-320.2625 |
-13.0087 |
-14.5991 |
4.1744 |
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