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: |
-5534.81737798 |
Eh |
Energy |
Value |
Units |
HF |
-5534.817378 |
Eh |
Dipole moment (Debye)
Dipole moment
X |
Y |
Z |
Total |
-0.2889 |
-13.2316 |
-5.4587 |
14.3162 |
Quadrupole moment
XX |
YY |
ZZ |
XY |
XZ |
YZ |
-350.2241 |
-312.0820 |
-339.1393 |
34.4578 |
-33.6455 |
-2.8543 |
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