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: |
-5534.75826958 |
Eh |
Energy |
Value |
Units |
HF |
-5534.7582696 |
Eh |
Dipole moment (Debye)
Dipole moment
X |
Y |
Z |
Total |
-0.1202 |
-11.1220 |
3.3584 |
11.6186 |
Quadrupole moment
XX |
YY |
ZZ |
XY |
XZ |
YZ |
-335.5775 |
-327.7477 |
-311.5114 |
-42.4698 |
-7.3752 |
14.3258 |
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