GENERAL INFO
| Title: | /CCSD(T)/cc-pVTZ/triplet ADR_triplet |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328297 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Avivi, Yuval |
| Formula: | C7H10 |
| Calculation type: | Single point Structure |
| Method(s): | UCCSD |
MOLECULAR INFO
| Charge / Multiplicity: | 0 3 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -270.923660725 | Eh |
| alpha-alpha | T2 = | 0.4956356031e-01 | E2 = | -0.1482820939e+00 |
| alpha-beta | T2 = | 0.2635722731e+00 | E2 = | -0.8946885601e+00 |
| beta-beta | T2 = | 0.4035843425e-01 | E2 = | -0.1188860509e+00 |
| ANorm | 0.1163397725e+01 | |||
| E2 | -0.1161856705e+01 | |||
| EUMP2 | -0.27208551742944e+03 |
| Energy | Value | Units |
|---|---|---|
| HF | -270.9236607 | Eh |
| MP2 | -272.0855174 | Eh |
| MP3 | -272.1374203 | Eh |
| MP4D | -272.1613755 | Eh |
| MP4DQ | -272.1302259 | Eh |
| PUHF | -270.9381067 | Eh |
| PMP2-0 | -272.0974458 | Eh |
| PMP3-0 | -272.1458756 | Eh |
| MP4SDQ | -272.1409307 | Eh |
| CCSD | -272.1449449 | Eh |
| CCSD(T) | -272.2013281 | Eh |
Spin
S^2
S**2 before annihilation = 2.1991Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.3077 | 0.0002 | 0.0234 | 0.3086 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -45.0454 | -41.8460 | -45.1649 | 0.0020 | -0.4523 | -0.0013 |
Report data
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