GENERAL INFO
| Title: | /bis-PEtAm2 bis-PEtAm2_Ci_1_PPrelaxedscan_3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/452037 |
| Program: | Gaussian 03 AM64L-G03RevD.02 |
| Author: | Pye, Cory |
| Formula: | C4H12N4P2 |
| Calculation type: | Geometry optimization Minimum |
| Method(s): | UHF |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1052.14811435 | Eh |
| Energy | Value | Units |
|---|
Spin
S^2
S**2 before annihilation = 1.0137JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1057.64524146 | Eh |
| Energy | Value | Units |
|---|
Spin
S^2
S**2 before annihilation = 1.0148JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1057.66273956 | Eh |
| Energy | Value | Units |
|---|
Spin
S^2
S**2 before annihilation = 1.0196JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1061.33246556 | Eh |
Spin
Mulliken atomic spin densities
S^2
S**2 before annihilation = 0.0000Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0000 | 0.0000 | 0.0000 | 0.0000 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -65.2450 | -74.7931 | -68.1576 | 0.4669 | -8.8338 | 1.6195 |
Report data
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