GENERAL INFO

Title: /Isomer_268t TS_268t
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323485
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: -231.965328145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0901 -0.0439 1.2259 1.6411

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.8769 -36.7661 -37.8133 -0.8188 -0.5659 -1.9847

JOB |

Energies

Energy Value Units
SCF Done: -231.965328145 Eh
Zero-point correction 0.095975 Eh
Thermal correction to Energy 0.100516 Eh
Thermal correction to Enthalpy 0.101460 Eh
Thermal correction to Gibbs Free Energy 0.068529 Eh
Sum of electronic and zero-point Energies -231.869353 Eh
Sum of electronic and thermal Energies -231.864812 Eh
Sum of electronic and thermal Enthalpies -231.863868 Eh
Sum of electronic and thermal Free Energies -231.896799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0901 -0.0439 1.2259 1.6411

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.8769 -36.7661 -37.8133 -0.8188 -0.5659 -1.9847

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