GENERAL INFO
| Title: | /Gaussian_output_files/diradicaloids_test_set/ABO2-complete/IRC ABO_L-TS_irc |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499379 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K |
| Formula: | C15H22 |
| Calculation type: | Single point Structure |
| Method(s): | uwb97xd irc - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -584.043437240 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.1667 | 0.4906 | -0.4694 | 1.3499 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -92.9467 | -93.8440 | -92.1222 | -0.0402 | 0.1610 | 0.5022 |
Intrinsic Reaction Coordinate
Setup
Energy Profile
Summary
Geometry
Report data
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