GENERAL INFO
| Title: | /Gaussian_output_files/diradicaloids_test_set/cyclic-allene-O-2-complete/IRC B-TS-cyclohexadiene-O-2-fo_tight_redo_irc |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499439 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K |
| Formula: | C8H12O |
| Calculation type: | Single point Structure |
| Method(s): | uwb97xd irc - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -386.761763949 | Eh |
Spin
S^2
S**2 before annihilation = 1.0429Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.9211 | -0.2195 | 0.8817 | 1.2938 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -59.8821 | -51.1764 | -56.1970 | 0.0369 | 2.2737 | 0.1298 |
Intrinsic Reaction Coordinate
Setup
Energy Profile
Summary
Geometry
Report data
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