GENERAL INFO
| Title: | /Gaussian_output_files/Me_radical_test_set/TS-IRC F-TS-IRC |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499589 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K |
| Formula: | C7H13 |
| Calculation type: | Single point Structure |
| Method(s): | irc uwb97xd - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -274.229145608 | Eh |
Spin
S^2
S**2 before annihilation = 0.7550Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0479 | 0.2604 | -0.0610 | 0.2718 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -46.5174 | -46.4344 | -45.1710 | -1.2731 | 0.1996 | 0.4399 |
Intrinsic Reaction Coordinate
Setup
Energy Profile
Summary
Geometry
Report data
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