GENERAL INFO
| Title: | /CCSD(T)/cc-pVTZ/triplet CDE_triplet |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328296 |
| 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: | -270.952211010 | Eh |
| alpha-alpha | T2 = | 0.4928368461e-01 | E2 = | -0.1481368106e+00 |
| alpha-beta | T2 = | 0.2613752321e+00 | E2 = | -0.8923841747e+00 |
| beta-beta | T2 = | 0.4019931615e-01 | E2 = | -0.1189105732e+00 |
| ANorm | 0.1162264270e+01 | |||
| E2 | -0.1159431559e+01 | |||
| EUMP2 | -0.27211164256830e+03 |
| Energy | Value | Units |
|---|---|---|
| HF | -270.952211 | Eh |
| MP2 | -272.1116426 | Eh |
| MP3 | -272.1644783 | Eh |
| MP4D | -272.1879413 | Eh |
| MP4DQ | -272.1572062 | Eh |
| PUHF | -270.9683096 | Eh |
| PMP2-0 | -272.1245418 | Eh |
| PMP3-0 | -272.1733239 | Eh |
| MP4SDQ | -272.1678362 | Eh |
| CCSD | -272.1709576 | Eh |
| CCSD(T) | -272.2265201 | Eh |
Spin
S^2
S**2 before annihilation = 2.1894Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0185 | -0.1431 | 0.0000 | 0.1443 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -41.9257 | -42.2287 | -45.8454 | -0.1534 | -0.0006 | 0.0018 |
Report data
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