Title: | TS5 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/35014 |
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: | -363.693706719 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.2734 | 1.3486 | 0.6426 | 1.5187 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-44.7307 | -51.3753 | -56.3613 | 2.9625 | 1.1161 | -0.9032 |
Energy | Value | Units |
---|---|---|
SCF Done: | -363.693706719 | Eh |
Zero-point correction | 0.125881 | Eh |
Thermal correction to Energy | 0.131838 | Eh |
Thermal correction to Enthalpy | 0.132782 | Eh |
Thermal correction to Gibbs Free Energy | 0.095746 | Eh |
Sum of electronic and zero-point Energies | -363.567826 | Eh |
Sum of electronic and thermal Energies | -363.561868 | Eh |
Sum of electronic and thermal Enthalpies | -363.560925 | Eh |
Sum of electronic and thermal Free Energies | -363.597960 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.2734 | 1.3486 | 0.6426 | 1.5187 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-44.7307 | -51.3753 | -56.3613 | 2.9625 | 1.1161 | -0.9032 |
Energy | Value | Units |
---|---|---|
SCF Done: | -361.489839119 | Eh |
alpha-alpha | T2 = | 0.7267546764e-01 | E2 = | -0.1950162062e+00 |
alpha-beta | T2 = | 0.3715086499e+00 | E2 = | -0.1113600417e+01 |
beta-beta | T2 = | 0.7267546764e-01 | E2 = | -0.1950162062e+00 |
ANorm | 0.1231608536e+01 | |||
E2 | -0.1503632830e+01 | |||
EUMP2 | -0.36299347194906e+03 |
Energy | Value | Units |
---|---|---|
HF | -361.4898391 | Eh |
MP2 | -362.9934719 | Eh |
MP3 | -363.0054072 | Eh |
MP4D | -363.0434403 | Eh |
MP4DQ | -362.9899462 | Eh |
MP4SDQ | -363.0031466 | Eh |
CCSD | -363.0027083 | Eh |
CCSD(T) | -363.0904288 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.1684 | 1.4097 | 0.6194 | 1.5489 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-45.1622 | -51.5815 | -57.1643 | 3.0556 | 1.0005 | -0.9193 |