Title: | TS318 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/34958 |
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: | -363.580602818 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.7848 | 0.8094 | 0.6558 | 2.0666 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-49.0835 | -47.0978 | -55.8007 | -0.4062 | -0.6985 | 2.6162 |
Energy | Value | Units |
---|---|---|
SCF Done: | -363.580602818 | Eh |
Zero-point correction | 0.120490 | Eh |
Thermal correction to Energy | 0.127968 | Eh |
Thermal correction to Enthalpy | 0.128912 | Eh |
Thermal correction to Gibbs Free Energy | 0.088617 | Eh |
Sum of electronic and zero-point Energies | -363.460113 | Eh |
Sum of electronic and thermal Energies | -363.452635 | Eh |
Sum of electronic and thermal Enthalpies | -363.451691 | Eh |
Sum of electronic and thermal Free Energies | -363.491985 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.7848 | 0.8094 | 0.6558 | 2.0666 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-49.0835 | -47.0978 | -55.8007 | -0.4062 | -0.6985 | 2.6162 |
Energy | Value | Units |
---|---|---|
SCF Done: | -361.375231499 | Eh |
alpha-alpha | T2 = | 0.7096333163e-01 | E2 = | -0.1907125485e+00 |
alpha-beta | T2 = | 0.3792373211e+00 | E2 = | -0.1116463670e+01 |
beta-beta | T2 = | 0.7096333163e-01 | E2 = | -0.1907125485e+00 |
ANorm | 0.1233354768e+01 | |||
E2 | -0.1497888767e+01 | |||
EUMP2 | -0.36287312026679e+03 |
Energy | Value | Units |
---|---|---|
HF | -361.3752315 | Eh |
MP2 | -362.8731203 | Eh |
MP3 | -362.8887016 | Eh |
MP4D | -362.9263331 | Eh |
MP4DQ | -362.8758257 | Eh |
MP4SDQ | -362.8924018 | Eh |
CCSD | -362.8902558 | Eh |
CCSD(T) | -362.978162 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.0881 | 0.5248 | 0.8073 | 2.2994 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-49.1606 | -47.9851 | -56.4662 | -0.4016 | -0.7693 | 2.9366 |