GENERAL INFO

Title: /Isomer_192 TS_192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323521
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: -231.924593491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8250 1.3462 0.4488 1.6415

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.8658 -37.0776 -35.7766 1.3428 -0.1908 -3.4355

JOB |

Energies

Energy Value Units
SCF Done: -231.924593491 Eh
Zero-point correction 0.091999 Eh
Thermal correction to Energy 0.097388 Eh
Thermal correction to Enthalpy 0.098332 Eh
Thermal correction to Gibbs Free Energy 0.063794 Eh
Sum of electronic and zero-point Energies -231.832594 Eh
Sum of electronic and thermal Energies -231.827206 Eh
Sum of electronic and thermal Enthalpies -231.826262 Eh
Sum of electronic and thermal Free Energies -231.860799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8250 1.3462 0.4488 1.6415

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.8658 -37.0776 -35.7766 1.3428 -0.1908 -3.4355

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