GENERAL INFO

Title: /Isomer_1086t TS_1086t
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323434
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: -231.906069917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8347 -0.1646 -0.9552 3.9553

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9073 -32.1997 -42.5797 0.8978 0.2524 -1.9421

JOB |

Energies

Energy Value Units
SCF Done: -231.906069917 Eh
Zero-point correction 0.094717 Eh
Thermal correction to Energy 0.099704 Eh
Thermal correction to Enthalpy 0.100648 Eh
Thermal correction to Gibbs Free Energy 0.066904 Eh
Sum of electronic and zero-point Energies -231.811353 Eh
Sum of electronic and thermal Energies -231.806366 Eh
Sum of electronic and thermal Enthalpies -231.805422 Eh
Sum of electronic and thermal Free Energies -231.839166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8347 -0.1646 -0.9552 3.9553

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9073 -32.1997 -42.5797 0.8978 0.2524 -1.9421

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