GENERAL INFO
| Title: | /Gaussian_output_files/Me_radical_test_set/TS-IRC B-TS-IRC |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499560 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K |
| Formula: | C4H9 |
| Calculation type: | Single point Structure |
| Method(s): | irc uwb97xd - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -157.603043731 | Eh |
Spin
S^2
S**2 before annihilation = 0.7548Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.2663 | -0.0553 | -0.0000 | 0.2719 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -29.4480 | -27.7048 | -26.3935 | 0.5609 | 0.0000 | 0.0000 |
Intrinsic Reaction Coordinate
Setup
Energy Profile
Summary
Geometry
Report data
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