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: |
-5534.77389387 |
Eh |
Energy |
Value |
Units |
HF |
-5534.7738939 |
Eh |
Dipole moment (Debye)
Dipole moment
X |
Y |
Z |
Total |
-6.3840 |
-2.7339 |
-2.1521 |
7.2705 |
Quadrupole moment
XX |
YY |
ZZ |
XY |
XZ |
YZ |
-344.5719 |
-284.1439 |
-342.3969 |
50.6258 |
-19.3033 |
11.0444 |
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