Title: | TS222 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/35016 |
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 | CS | NOp | 2 |
Energy | Value | Units |
---|---|---|
SCF Done: | -363.603585971 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.3431 | 0.2013 | 0.0000 | 0.3978 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-53.8106 | -45.9311 | -56.3833 | 3.5329 | -0.0000 | -0.0000 |
Energy | Value | Units |
---|---|---|
SCF Done: | -363.603585971 | Eh |
Zero-point correction | 0.123783 | Eh |
Thermal correction to Energy | 0.130969 | Eh |
Thermal correction to Enthalpy | 0.131913 | Eh |
Thermal correction to Gibbs Free Energy | 0.092353 | Eh |
Sum of electronic and zero-point Energies | -363.479803 | Eh |
Sum of electronic and thermal Energies | -363.472617 | Eh |
Sum of electronic and thermal Enthalpies | -363.471673 | Eh |
Sum of electronic and thermal Free Energies | -363.511233 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.3431 | 0.2013 | 0.0000 | 0.3978 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-53.8106 | -45.9311 | -56.3833 | 3.5329 | 0.0000 | -0.0000 |
Energy | Value | Units |
---|---|---|
SCF Done: | -361.383875269 | Eh |
alpha-alpha | T2 = | 0.7693161191e-01 | E2 = | -0.1975021763e+00 |
alpha-beta | T2 = | 0.4035862813e+00 | E2 = | -0.1134682545e+01 |
beta-beta | T2 = | 0.7693161191e-01 | E2 = | -0.1975021763e+00 |
ANorm | 0.1247978167e+01 | |||
E2 | -0.1529686898e+01 | |||
EUMP2 | -0.36291356216674e+03 |
Energy | Value | Units |
---|---|---|
HF | -361.3838753 | Eh |
MP2 | -362.9135622 | Eh |
MP3 | -362.9138628 | Eh |
MP4D | -362.9579391 | Eh |
MP4DQ | -362.8978218 | Eh |
MP4SDQ | -362.9149798 | Eh |
CCSD | -362.9150792 | Eh |
CCSD(T) | -363.0105829 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0239 | 0.4035 | 0.0000 | 0.4042 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-53.9329 | -46.2657 | -57.0648 | 3.5731 | -0.0000 | 0.0000 |