Title: | TS735 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/35027 |
Program: | Gaussian 16 ES64L-G16RevC.01 |
Author: | Garay Ruiz, Diego |
Formula: | C8H6N |
Calculation type: | Geometry optimization TS |
Method(s): | UM062X UCCSD |
Temperature | 298.000 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 2 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -362.903548409 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.9581 | -0.8683 | -0.0009 | 1.2930 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-33.5060 | -52.7595 | -55.0614 | 4.3875 | 0.0029 | -0.0010 |
Energy | Value | Units |
---|---|---|
SCF Done: | -362.903548409 | Eh |
Zero-point correction | 0.103947 | Eh |
Thermal correction to Energy | 0.114026 | Eh |
Thermal correction to Enthalpy | 0.114969 | Eh |
Thermal correction to Gibbs Free Energy | 0.067519 | Eh |
Sum of electronic and zero-point Energies | -362.799601 | Eh |
Sum of electronic and thermal Energies | -362.789523 | Eh |
Sum of electronic and thermal Enthalpies | -362.788579 | Eh |
Sum of electronic and thermal Free Energies | -362.836029 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.9581 | -0.8683 | -0.0009 | 1.2930 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-33.5060 | -52.7595 | -55.0614 | 4.3875 | 0.0029 | -0.0010 |
Energy | Value | Units |
---|---|---|
SCF Done: | -360.765265748 | Eh |
alpha-alpha | T2 = | 0.6567267414e-01 | E2 = | -0.1794013461e+00 |
alpha-beta | T2 = | 0.3345954223e+00 | E2 = | -0.1009295573e+01 |
beta-beta | T2 = | 0.5935616159e-01 | E2 = | -0.1642736152e+00 |
ANorm | 0.1208149104e+01 | |||
E2 | -0.1352970534e+01 | |||
EUMP2 | -0.36211823628221e+03 |
Energy | Value | Units |
---|---|---|
HF | -360.7652657 | Eh |
MP2 | -362.1182363 | Eh |
MP3 | -362.1650403 | Eh |
MP4D | -362.1978885 | Eh |
MP4DQ | -362.1579229 | Eh |
PUHF | -360.8514077 | Eh |
PMP2-0 | -362.1994259 | Eh |
PMP3-0 | -362.2371088 | Eh |
MP4SDQ | -362.1833266 | Eh |
CCSD | -362.2098698 | Eh |
CCSD(T) | -362.292838 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.7269 | -1.0186 | -0.0009 | 2.0049 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-34.1460 | -53.0149 | -55.1007 | 4.2354 | 0.0030 | -0.0011 |