GENERAL INFO

Title: /Isomer_193 TS_193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323518
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C6H6
Calculation type: Geometry optimization TS
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -231.921799131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2673 2.1000 0.0058 2.1170

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.6841 -39.2684 -34.1757 -1.8013 1.3194 3.2905

JOB |

Energies

Energy Value Units
SCF Done: -231.921799131 Eh
Zero-point correction 0.092236 Eh
Thermal correction to Energy 0.097863 Eh
Thermal correction to Enthalpy 0.098807 Eh
Thermal correction to Gibbs Free Energy 0.063766 Eh
Sum of electronic and zero-point Energies -231.829563 Eh
Sum of electronic and thermal Energies -231.823936 Eh
Sum of electronic and thermal Enthalpies -231.822992 Eh
Sum of electronic and thermal Free Energies -231.858033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2673 2.1000 0.0058 2.1170

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.6841 -39.2684 -34.1757 -1.8013 1.3194 3.2905

Report data Creative Commons License
This HTML file Creative Commons License