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: |
-5534.79544131 |
Eh |
Energy |
Value |
Units |
HF |
-5534.7954413 |
Eh |
Dipole moment (Debye)
Dipole moment
X |
Y |
Z |
Total |
-3.8862 |
1.2511 |
-5.6201 |
6.9464 |
Quadrupole moment
XX |
YY |
ZZ |
XY |
XZ |
YZ |
-337.0967 |
-321.3672 |
-325.1991 |
-10.4507 |
37.3590 |
39.8694 |
Report data This HTML file