Title: | TS59 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/35031 |
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 | CS | NOp | 2 |
Energy | Value | Units |
---|---|---|
SCF Done: | -362.959029288 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.4154 | -2.4152 | -0.0000 | 2.4507 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-43.8763 | -53.4287 | -54.7401 | -3.1977 | 0.0000 | 0.0000 |
Energy | Value | Units |
---|---|---|
SCF Done: | -362.959029288 | Eh |
Zero-point correction | 0.112128 | Eh |
Thermal correction to Energy | 0.118980 | Eh |
Thermal correction to Enthalpy | 0.119924 | Eh |
Thermal correction to Gibbs Free Energy | 0.080243 | Eh |
Sum of electronic and zero-point Energies | -362.846901 | Eh |
Sum of electronic and thermal Energies | -362.840049 | Eh |
Sum of electronic and thermal Enthalpies | -362.839105 | Eh |
Sum of electronic and thermal Free Energies | -362.878786 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.4154 | -2.4152 | -0.0000 | 2.4507 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-43.8763 | -53.4287 | -54.7401 | -3.1977 | 0.0000 | 0.0000 |
Energy | Value | Units |
---|---|---|
SCF Done: | -360.824000891 | Eh |
alpha-alpha | T2 = | 0.6121661551e-01 | E2 = | -0.1776586959e+00 |
alpha-beta | T2 = | 0.3217612216e+00 | E2 = | -0.1010290726e+01 |
beta-beta | T2 = | 0.6196808154e-01 | E2 = | -0.1727654543e+00 |
ANorm | 0.1202059033e+01 | |||
E2 | -0.1360714876e+01 | |||
EUMP2 | -0.36218471576730e+03 |
Energy | Value | Units |
---|---|---|
HF | -360.8240009 | Eh |
MP2 | -362.1847158 | Eh |
MP3 | -362.2312549 | Eh |
MP4D | -362.2620098 | Eh |
MP4DQ | -362.2210947 | Eh |
PUHF | -360.9050847 | Eh |
PMP2-0 | -362.2619779 | Eh |
PMP3-0 | -362.301467 | Eh |
MP4SDQ | -362.2437496 | Eh |
CCSD | -362.268918 | Eh |
CCSD(T) | -362.3539348 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.6676 | -2.1481 | 0.0000 | 2.2494 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-43.2750 | -54.8909 | -54.7141 | -2.7624 | 0.0000 | -0.0000 |