GENERAL INFO
| Title: | /CCSD(T)/cc-pVTZ/singlet SHD_singlet |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328286 |
| 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: | -270.887357760 | Eh |
| alpha-alpha | T2 = | 0.4622138819e-01 | E2 = | -0.1375118311e+00 |
| alpha-beta | T2 = | 0.2687528036e+00 | E2 = | -0.9105616992e+00 |
| beta-beta | T2 = | 0.4622147443e-01 | E2 = | -0.1375120049e+00 |
| ANorm | 0.1166702904e+01 | |||
| E2 | -0.1185585535e+01 | |||
| EUMP2 | -0.27207294329514e+03 |
| Energy | Value | Units |
|---|---|---|
| HF | -270.8873578 | Eh |
| MP2 | -272.0729433 | Eh |
| MP3 | -272.1186715 | Eh |
| MP4D | -272.1433671 | Eh |
| MP4DQ | -272.1111244 | Eh |
| PUHF | -270.9073442 | Eh |
| PMP2-0 | -272.0927953 | Eh |
| PMP3-0 | -272.1384184 | Eh |
| MP4SDQ | -272.1201917 | Eh |
| CCSD | -272.1206959 | Eh |
| CCSD(T) | -272.1775842 | Eh |
Spin
S^2
S**2 before annihilation = 1.0269Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0284 | 0.0000 | -0.0001 | 0.0284 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -44.0895 | -42.0955 | -45.0917 | 0.0000 | -0.0001 | -0.0951 |
Report data
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