GENERAL INFO
| Title: | /Gaussian_output_files/Me_radical_test_set/TS-IRC A-TS-IRC |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499559 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K |
| Formula: | C3H9 |
| Calculation type: | Single point Structure |
| Method(s): | irc uwb97xd - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -119.514447804 | Eh |
Spin
S^2
S**2 before annihilation = 0.7544Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0104 | 0.0000 | 0.0000 | 0.0104 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -24.7011 | -21.8281 | -21.8283 | 0.0006 | 0.0005 | 0.0001 |
Intrinsic Reaction Coordinate
Setup
Energy Profile
Summary
Geometry
Report data
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