GENERAL INFO

Title: /Isomer_1974t TS_1974t
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323401
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: -231.840015910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1674 -1.5859 -1.9195 3.3011

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1121 -35.6501 -38.5703 3.1767 0.2861 -4.3462

JOB |

Energies

Energy Value Units
SCF Done: -231.840015910 Eh
Zero-point correction 0.093210 Eh
Thermal correction to Energy 0.097975 Eh
Thermal correction to Enthalpy 0.098920 Eh
Thermal correction to Gibbs Free Energy 0.065672 Eh
Sum of electronic and zero-point Energies -231.746806 Eh
Sum of electronic and thermal Energies -231.742040 Eh
Sum of electronic and thermal Enthalpies -231.741096 Eh
Sum of electronic and thermal Free Energies -231.774344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1674 -1.5859 -1.9195 3.3011

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1121 -35.6501 -38.5703 3.1767 0.2861 -4.3462

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