Title: | TS476 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/35001 |
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: | -363.564860837 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.0133 | -2.2105 | 1.4819 | 2.8476 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-55.3642 | -46.7555 | -56.7430 | -3.6980 | 3.3839 | -1.4498 |
Energy | Value | Units |
---|---|---|
SCF Done: | -363.564860837 | Eh |
Zero-point correction | 0.123907 | Eh |
Thermal correction to Energy | 0.130927 | Eh |
Thermal correction to Enthalpy | 0.131871 | Eh |
Thermal correction to Gibbs Free Energy | 0.092805 | Eh |
Sum of electronic and zero-point Energies | -363.440954 | Eh |
Sum of electronic and thermal Energies | -363.433934 | Eh |
Sum of electronic and thermal Enthalpies | -363.432990 | Eh |
Sum of electronic and thermal Free Energies | -363.472056 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.0133 | -2.2105 | 1.4819 | 2.8476 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-55.3642 | -46.7555 | -56.7430 | -3.6980 | 3.3839 | -1.4498 |
Energy | Value | Units |
---|---|---|
SCF Done: | -361.362417565 | Eh |
alpha-alpha | T2 = | 0.7233374805e-01 | E2 = | -0.1898737182e+00 |
alpha-beta | T2 = | 0.3944092654e+00 | E2 = | -0.1115560696e+01 |
beta-beta | T2 = | 0.7233374805e-01 | E2 = | -0.1898737182e+00 |
ANorm | 0.1240595325e+01 | |||
E2 | -0.1495308132e+01 | |||
EUMP2 | -0.36285772569697e+03 |
Energy | Value | Units |
---|---|---|
HF | -361.3624176 | Eh |
MP2 | -362.8577257 | Eh |
MP3 | -362.8780833 | Eh |
MP4D | -362.9190924 | Eh |
MP4DQ | -362.8612642 | Eh |
MP4SDQ | -362.8782678 | Eh |
CCSD | -362.8781852 | Eh |
CCSD(T) | -362.9745662 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.4085 | -2.6352 | 1.4756 | 3.0477 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-54.2993 | -47.9666 | -57.5551 | -4.8212 | 3.2918 | -1.5261 |