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: |
-5001.62295528 |
Eh |
Energy |
Value |
Units |
HF |
-5001.6229553 |
Eh |
Dipole moment (Debye)
Dipole moment
X |
Y |
Z |
Total |
-3.0850 |
-5.1312 |
2.2586 |
6.3991 |
Quadrupole moment
XX |
YY |
ZZ |
XY |
XZ |
YZ |
-235.0997 |
-246.9883 |
-301.7207 |
-34.9729 |
-33.6478 |
-0.3696 |
Report data This HTML file