GENERAL INFO
| Title: | /CCSD(T)/cc-pVQZ/singlet CDE_singlet |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328304 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Avivi, Yuval |
| Formula: | C7H10 |
| Calculation type: | Single point Structure |
| Method(s): | UCCSD |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -270.919432982 | Eh |
| alpha-alpha | T2 = | 0.4642090363e-01 | E2 = | -0.1360795702e+00 |
| alpha-beta | T2 = | 0.2697916541e+00 | E2 = | -0.9041941427e+00 |
| beta-beta | T2 = | 0.4561548496e-01 | E2 = | -0.1347482175e+00 |
| ANorm | 0.1166973883e+01 | |||
| E2 | -0.1175021930e+01 | |||
| EUMP2 | -0.27209445491266e+03 |
| Energy | Value | Units |
|---|---|---|
| HF | -270.919433 | Eh |
| MP2 | -272.0944549 | Eh |
| MP3 | -272.1441135 | Eh |
| MP4D | -272.1686533 | Eh |
| MP4DQ | -272.1361821 | Eh |
| PUHF | -270.9575875 | Eh |
| PMP2-0 | -272.1322398 | Eh |
| PMP3-0 | -272.1812508 | Eh |
| MP4SDQ | -272.1478292 | Eh |
| CCSD | -272.1532727 | Eh |
| CCSD(T) | -272.2133146 | Eh |
Spin
S^2
S**2 before annihilation = 1.1099Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.1150 | 0.0518 | 0.0006 | 0.1261 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -41.9655 | -42.2408 | -46.0672 | -0.1231 | 0.0006 | -0.0005 |
Report data
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