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: |
-5534.83521639 |
Eh |
Energy |
Value |
Units |
HF |
-5534.8352164 |
Eh |
Dipole moment (Debye)
Dipole moment
X |
Y |
Z |
Total |
-7.3912 |
-4.6733 |
-4.0320 |
9.6294 |
Quadrupole moment
XX |
YY |
ZZ |
XY |
XZ |
YZ |
-284.0217 |
-332.2670 |
-326.5904 |
-28.9741 |
-13.1589 |
-5.7176 |
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