Title: | TS86 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/35012 |
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: | -363.626252060 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.2590 | 1.0160 | 0.8509 | 1.3503 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-44.9657 | -52.7186 | -55.1405 | 3.2856 | -0.1133 | -1.8664 |
Energy | Value | Units |
---|---|---|
SCF Done: | -363.626252060 | Eh |
Zero-point correction | 0.125157 | Eh |
Thermal correction to Energy | 0.131936 | Eh |
Thermal correction to Enthalpy | 0.132880 | Eh |
Thermal correction to Gibbs Free Energy | 0.094298 | Eh |
Sum of electronic and zero-point Energies | -363.501095 | Eh |
Sum of electronic and thermal Energies | -363.494316 | Eh |
Sum of electronic and thermal Enthalpies | -363.493372 | Eh |
Sum of electronic and thermal Free Energies | -363.531954 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.2590 | 1.0160 | 0.8509 | 1.3503 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-44.9657 | -52.7186 | -55.1405 | 3.2856 | -0.1133 | -1.8664 |
Energy | Value | Units |
---|---|---|
SCF Done: | -361.419735806 | Eh |
alpha-alpha | T2 = | 0.7178523722e-01 | E2 = | -0.1905448761e+00 |
alpha-beta | T2 = | 0.3798720621e+00 | E2 = | -0.1115999453e+01 |
beta-beta | T2 = | 0.7178523722e-01 | E2 = | -0.1905448761e+00 |
ANorm | 0.1234278144e+01 | |||
E2 | -0.1497089205e+01 | |||
EUMP2 | -0.36291682501143e+03 |
Energy | Value | Units |
---|---|---|
HF | -361.4197358 | Eh |
MP2 | -362.916825 | Eh |
MP3 | -362.9340836 | Eh |
MP4D | -362.9729134 | Eh |
MP4DQ | -362.9193726 | Eh |
MP4SDQ | -362.9355157 | Eh |
CCSD | -362.9337932 | Eh |
CCSD(T) | -363.0230204 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.4571 | 1.1735 | 0.8956 | 1.5453 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-45.5764 | -53.3167 | -55.8148 | 3.5811 | -0.1734 | -1.9382 |