Title: | TS200 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/34996 |
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: | -363.600429592 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.8083 | -0.5685 | -0.7221 | 1.2239 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-43.6120 | -53.6076 | -56.7582 | 0.1058 | 0.6047 | -1.0118 |
Energy | Value | Units |
---|---|---|
SCF Done: | -363.600429592 | Eh |
Zero-point correction | 0.121535 | Eh |
Thermal correction to Energy | 0.129572 | Eh |
Thermal correction to Enthalpy | 0.130516 | Eh |
Thermal correction to Gibbs Free Energy | 0.089152 | Eh |
Sum of electronic and zero-point Energies | -363.478895 | Eh |
Sum of electronic and thermal Energies | -363.470858 | Eh |
Sum of electronic and thermal Enthalpies | -363.469914 | Eh |
Sum of electronic and thermal Free Energies | -363.511278 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.8083 | -0.5685 | -0.7221 | 1.2239 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-43.6120 | -53.6076 | -56.7582 | 0.1058 | 0.6047 | -1.0118 |
Energy | Value | Units |
---|---|---|
SCF Done: | -361.388569614 | Eh |
alpha-alpha | T2 = | 0.7511491977e-01 | E2 = | -0.1920024272e+00 |
alpha-beta | T2 = | 0.3921460348e+00 | E2 = | -0.1117735196e+01 |
beta-beta | T2 = | 0.7511491977e-01 | E2 = | -0.1920024272e+00 |
ANorm | 0.1241924263e+01 | |||
E2 | -0.1501740050e+01 | |||
EUMP2 | -0.36289030966460e+03 |
Energy | Value | Units |
---|---|---|
HF | -361.3885696 | Eh |
MP2 | -362.8903097 | Eh |
MP3 | -362.9034245 | Eh |
MP4D | -362.9434689 | Eh |
MP4DQ | -362.8866237 | Eh |
MP4SDQ | -362.9037921 | Eh |
CCSD | -362.9024634 | Eh |
CCSD(T) | -362.9951685 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.1507 | -0.7915 | -0.7421 | 1.5815 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-44.1650 | -54.5812 | -57.5259 | 0.1369 | 0.7281 | -1.0674 |