GENERAL INFO

Title: /Isomer_1457t TS_1457t
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323422
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: -231.915341798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8522 -3.6238 2.0522 4.2508

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.7169 -41.8585 -35.7298 -1.5899 1.7820 3.5379

JOB |

Energies

Energy Value Units
SCF Done: -231.915341798 Eh
Zero-point correction 0.093150 Eh
Thermal correction to Energy 0.098946 Eh
Thermal correction to Enthalpy 0.099891 Eh
Thermal correction to Gibbs Free Energy 0.064335 Eh
Sum of electronic and zero-point Energies -231.822192 Eh
Sum of electronic and thermal Energies -231.816395 Eh
Sum of electronic and thermal Enthalpies -231.815451 Eh
Sum of electronic and thermal Free Energies -231.851006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8522 -3.6238 2.0522 4.2508

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.7169 -41.8585 -35.7298 -1.5899 1.7820 3.5379

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