GENERAL INFO
| Title: | /Gaussian_output_files/Me_radical_test_set/TS-IRC D-TS-IRC |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499587 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K |
| Formula: | C5H9 |
| Calculation type: | Single point Structure |
| Method(s): | irc uwb97xd - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -195.643045781 | Eh |
Spin
S^2
S**2 before annihilation = 0.7544Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.6021 | 0.0000 | -0.4635 | 0.7598 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -34.5291 | -32.1699 | -32.0127 | -0.0000 | 1.4858 | 0.0000 |
Intrinsic Reaction Coordinate
Setup
Energy Profile
Summary
Geometry
Report data
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