GENERAL INFO
| Title: | /Gaussian_output_files/diradicaloids_test_set/cyclic-allene-O-2-complete/IRC H-TS-cyclohexadiene-O-2-fo-2.1_tight_redo_irc |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499445 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K |
| Formula: | C10H12O |
| Calculation type: | Single point Structure |
| Method(s): | uwb97xd irc - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -462.756283653 | Eh |
Spin
S^2
S**2 before annihilation = 0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.3342 | -0.2910 | 0.5565 | 0.7114 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -77.2097 | -58.7488 | -63.0680 | -0.2885 | 2.7742 | -1.1989 |
Intrinsic Reaction Coordinate
Setup
Energy Profile
Summary
Geometry
Report data
This HTML file
