GENERAL INFO
| Title: | /CCSD(T)/cc-pVQZ/singlet BCH_singlet |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328305 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Avivi, Yuval |
| Formula: | C7H10 |
| Calculation type: | Single point Structure |
| Method(s): | UCCSD |
MOLECULAR INFO
| Charge / Multiplicity: | Version=ES64L-G16RevC.01 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -270.934243838 | Eh |
| alpha-alpha | T2 = | 0.4861600141e-01 | E2 = | -0.1422427154e+00 |
| alpha-beta | T2 = | 0.2885823526e+00 | E2 = | -0.9497362435e+00 |
| beta-beta | T2 = | 0.4861600141e-01 | E2 = | -0.1422427154e+00 |
| ANorm | 0.1177206165e+01 | |||
| E2 | -0.1234221674e+01 | |||
| EUMP2 | -0.27216846551238e+03 |
Spin
S^2
S**2 before annihilation = 0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.3279 | -0.3390 | 0.2031 | 0.5135 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -42.7950 | -44.3517 | -44.0062 | 0.0498 | -0.6299 | 1.2863 |
Report data
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