Title: | TS104 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/34960 |
Program: | Gaussian 16 ES64L-G16RevC.01 |
Author: | Garay Ruiz, Diego |
Formula: | C8H7N |
Calculation type: | Geometry optimization TS |
Method(s): | RM062X RCCSD |
Temperature | 298.000 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -363.607320955 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.0549 | 3.7381 | 0.2248 | 4.8329 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-50.8443 | -50.5123 | -55.7975 | 8.0509 | -0.1849 | -0.7343 |
Energy | Value | Units |
---|---|---|
SCF Done: | -363.607320955 | Eh |
Zero-point correction | 0.125494 | Eh |
Thermal correction to Energy | 0.132086 | Eh |
Thermal correction to Enthalpy | 0.133030 | Eh |
Thermal correction to Gibbs Free Energy | 0.094741 | Eh |
Sum of electronic and zero-point Energies | -363.481827 | Eh |
Sum of electronic and thermal Energies | -363.475235 | Eh |
Sum of electronic and thermal Enthalpies | -363.474291 | Eh |
Sum of electronic and thermal Free Energies | -363.512580 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.0549 | 3.7381 | 0.2248 | 4.8329 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-50.8443 | -50.5123 | -55.7975 | 8.0509 | -0.1849 | -0.7343 |
Energy | Value | Units |
---|---|---|
SCF Done: | -361.416679117 | Eh |
alpha-alpha | T2 = | 0.6754434752e-01 | E2 = | -0.1857761673e+00 |
alpha-beta | T2 = | 0.3695990558e+00 | E2 = | -0.1105774624e+01 |
beta-beta | T2 = | 0.6754434752e-01 | E2 = | -0.1857761673e+00 |
ANorm | 0.1226657145e+01 | |||
E2 | -0.1477326959e+01 | |||
EUMP2 | -0.36289400607579e+03 |
Energy | Value | Units |
---|---|---|
HF | -361.4166791 | Eh |
MP2 | -362.8940061 | Eh |
MP3 | -362.9199532 | Eh |
MP4D | -362.9558456 | Eh |
MP4DQ | -362.9070803 | Eh |
MP4SDQ | -362.9255177 | Eh |
CCSD | -362.9243063 | Eh |
CCSD(T) | -363.0109101 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.4232 | 3.9348 | 0.1825 | 5.2186 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-51.0100 | -51.6579 | -56.4175 | 8.5159 | -0.2318 | -0.7278 |