Title: | PR313 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/35008 |
Program: | Gaussian 16 ES64L-G16RevC.01 |
Author: | Garay Ruiz, Diego |
Formula: | C7H7 |
Calculation type: | Geometry optimization Minimum |
Method(s): | UM062X UCCSD |
Temperature | 298.000 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 2 |
Full point group | CS | NOp | 2 |
Energy | Value | Units |
---|---|---|
SCF Done: | -270.833630550 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.5676 | -0.6372 | 0.0000 | 0.8533 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-37.2456 | -36.8097 | -47.1670 | 1.3300 | -0.0000 | -0.0000 |
Energy | Value | Units |
---|---|---|
SCF Done: | -270.833630550 | Eh |
Zero-point correction | 0.113993 | Eh |
Thermal correction to Energy | 0.120127 | Eh |
Thermal correction to Enthalpy | 0.121070 | Eh |
Thermal correction to Gibbs Free Energy | 0.083586 | Eh |
Sum of electronic and zero-point Energies | -270.719637 | Eh |
Sum of electronic and thermal Energies | -270.713504 | Eh |
Sum of electronic and thermal Enthalpies | -270.712560 | Eh |
Sum of electronic and thermal Free Energies | -270.750045 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.5676 | -0.6372 | 0.0000 | 0.8533 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-37.2456 | -36.8097 | -47.1670 | 1.3300 | -0.0000 | -0.0000 |
Energy | Value | Units |
---|---|---|
SCF Done: | -269.185066847 | Eh |
alpha-alpha | T2 = | 0.5070199116e-01 | E2 = | -0.1412605572e+00 |
alpha-beta | T2 = | 0.2601713560e+00 | E2 = | -0.8099634364e+00 |
beta-beta | T2 = | 0.4338412741e-01 | E2 = | -0.1223479489e+00 |
ANorm | 0.1163725687e+01 | |||
E2 | -0.1073571942e+01 | |||
EUMP2 | -0.27025863878986e+03 |
Energy | Value | Units |
---|---|---|
HF | -269.1850668 | Eh |
MP2 | -270.2586388 | Eh |
MP3 | -270.3036639 | Eh |
MP4D | -270.3274235 | Eh |
MP4DQ | -270.2958912 | Eh |
PUHF | -269.2118417 | Eh |
PMP2-0 | -270.2821241 | Eh |
PMP3-0 | -270.3217215 | Eh |
MP4SDQ | -270.308776 | Eh |
CCSD | -270.3166215 | Eh |
CCSD(T) | -270.3757626 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.1515 | -0.1327 | -0.0000 | 0.2014 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-37.8270 | -36.9943 | -47.3011 | 1.0960 | -0.0000 | -0.0000 |