GENERAL INFO
| Title: | /calcs/02_Protected_Couplers/02_R2_DADPA/03_PDM/01_NH2 _SP_T_ |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320376 |
| Program: | Gaussian 09 ES64L-G09RevD.01 |
| Author: | Santiago Piera, Raul |
| Formula: | C36H18Cl8N4 |
| Calculation type: | Single point Structure |
| Method(s): | UPBE1PBE |
MOLECULAR INFO
| Charge / Multiplicity: | 0 3 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -5280.55549104 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -5280.555491 | Eh |
Spin
S^2
S**2 before annihilation = 2.1041Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0001 | -0.0001 | 0.0011 | 0.0011 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -302.9675 | -263.2223 | -340.7064 | 10.9763 | 2.0481 | 2.4852 |
Report data
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