Title: | TS99 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/35010 |
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: | -363.607607427 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.7344 | -1.1981 | 0.4878 | 2.1637 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-49.9436 | -55.3119 | -52.1293 | 3.7217 | -2.5648 | 2.7806 |
Energy | Value | Units |
---|---|---|
SCF Done: | -363.607607427 | Eh |
Zero-point correction | 0.124033 | Eh |
Thermal correction to Energy | 0.131206 | Eh |
Thermal correction to Enthalpy | 0.132149 | Eh |
Thermal correction to Gibbs Free Energy | 0.092790 | Eh |
Sum of electronic and zero-point Energies | -363.483574 | Eh |
Sum of electronic and thermal Energies | -363.476402 | Eh |
Sum of electronic and thermal Enthalpies | -363.475458 | Eh |
Sum of electronic and thermal Free Energies | -363.514818 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.7344 | -1.1981 | 0.4878 | 2.1637 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-49.9436 | -55.3119 | -52.1293 | 3.7217 | -2.5648 | 2.7806 |
Energy | Value | Units |
---|---|---|
SCF Done: | -361.397321510 | Eh |
alpha-alpha | T2 = | 0.7355644801e-01 | E2 = | -0.1922589770e+00 |
alpha-beta | T2 = | 0.3879396054e+00 | E2 = | -0.1123141071e+01 |
beta-beta | T2 = | 0.7355644801e-01 | E2 = | -0.1922589770e+00 |
ANorm | 0.1238972357e+01 | |||
E2 | -0.1507659025e+01 | |||
EUMP2 | -0.36290498053538e+03 |
Energy | Value | Units |
---|---|---|
HF | -361.3973215 | Eh |
MP2 | -362.9049805 | Eh |
MP3 | -362.9152264 | Eh |
MP4D | -362.9572087 | Eh |
MP4DQ | -362.9027564 | Eh |
MP4SDQ | -362.9192551 | Eh |
CCSD | -362.9175048 | Eh |
CCSD(T) | -363.0087215 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.8459 | -1.4107 | 0.3541 | 2.3501 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-50.1298 | -56.3443 | -52.6312 | 3.7604 | -2.5597 | 3.0566 |