GENERAL INFO
| Title: | /Gaussian_output_files/diradicaloids_test_set/cyclohexatriene-incomplete/IRC J-TS-cyclohexatriene-fo_tight_redo_irc |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499262 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K |
| Formula: | C13H16 |
| Calculation type: | Single point Structure |
| Method(s): | uwb97xd irc - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -504.301969607 | Eh |
Spin
S^2
S**2 before annihilation = 1.0256Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.9404 | -0.0073 | -0.0123 | 0.9405 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -74.3163 | -79.8020 | -79.8128 | -4.1029 | 0.8237 | 0.7027 |
Intrinsic Reaction Coordinate
Setup
Energy Profile
Summary
Geometry
Report data
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