GENERAL INFO
| Title: | /CCSD(T)/cc-pVQZ/triplet TS1(SHD_to_ADR)_triplet |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328308 |
| 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: | -270.888113669 | Eh |
| alpha-alpha | T2 = | 0.5067940457e-01 | E2 = | -0.1513762900e+00 |
| alpha-beta | T2 = | 0.2671476889e+00 | E2 = | -0.9032654599e+00 |
| beta-beta | T2 = | 0.4214166981e-01 | E2 = | -0.1225383747e+00 |
| ANorm | 0.1166176986e+01 | |||
| E2 | -0.1177180125e+01 | |||
| EUMP2 | -0.27206529379390e+03 |
Spin
S^2
S**2 before annihilation = 2.1654Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0685 | -0.0075 | -0.0002 | 0.0690 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -44.2789 | -41.9280 | -45.1938 | 0.0256 | -0.9155 | 0.0726 |
Report data
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