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: |
-5534.78879635 |
Eh |
Energy |
Value |
Units |
HF |
-5534.7887964 |
Eh |
Dipole moment (Debye)
Dipole moment
X |
Y |
Z |
Total |
3.1987 |
-7.4216 |
6.8504 |
10.5943 |
Quadrupole moment
XX |
YY |
ZZ |
XY |
XZ |
YZ |
-333.5992 |
-327.3019 |
-330.1214 |
-38.5494 |
-4.8720 |
-33.2736 |
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