Title: | TS66 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/35002 |
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: | -363.637445726 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.1987 | 1.2685 | 0.8707 | 2.6835 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-57.0085 | -48.3058 | -55.0696 | 2.9878 | 2.3852 | -1.5361 |
Energy | Value | Units |
---|---|---|
SCF Done: | -363.637445726 | Eh |
Zero-point correction | 0.123339 | Eh |
Thermal correction to Energy | 0.129697 | Eh |
Thermal correction to Enthalpy | 0.130641 | Eh |
Thermal correction to Gibbs Free Energy | 0.092870 | Eh |
Sum of electronic and zero-point Energies | -363.514107 | Eh |
Sum of electronic and thermal Energies | -363.507749 | Eh |
Sum of electronic and thermal Enthalpies | -363.506805 | Eh |
Sum of electronic and thermal Free Energies | -363.544576 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.1987 | 1.2685 | 0.8707 | 2.6835 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-57.0085 | -48.3057 | -55.0696 | 2.9878 | 2.3852 | -1.5361 |
Energy | Value | Units |
---|---|---|
SCF Done: | -361.442607190 | Eh |
alpha-alpha | T2 = | 0.7036414537e-01 | E2 = | -0.1910569608e+00 |
alpha-beta | T2 = | 0.3639569924e+00 | E2 = | -0.1104212383e+01 |
beta-beta | T2 = | 0.7036414537e-01 | E2 = | -0.1910569608e+00 |
ANorm | 0.1226656139e+01 | |||
E2 | -0.1486326305e+01 | |||
EUMP2 | -0.36292893349476e+03 |
Energy | Value | Units |
---|---|---|
HF | -361.4426072 | Eh |
MP2 | -362.9289335 | Eh |
MP3 | -362.9487581 | Eh |
MP4D | -362.9853809 | Eh |
MP4DQ | -362.9352002 | Eh |
MP4SDQ | -362.9493457 | Eh |
CCSD | -362.9487947 | Eh |
CCSD(T) | -363.0343632 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.1591 | 1.2505 | 0.9630 | 2.6745 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-57.6041 | -48.6635 | -55.5877 | 2.9239 | 2.6905 | -1.6993 |