GENERAL INFO

Title: /Isomer_188 TS_188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323533
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: -231.934901841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3689 2.9692 1.4322 3.5695

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2325 -38.2074 -38.3546 -2.3129 -3.3105 -2.3477

JOB |

Energies

Energy Value Units
SCF Done: -231.934901841 Eh
Zero-point correction 0.094837 Eh
Thermal correction to Energy 0.100025 Eh
Thermal correction to Enthalpy 0.100969 Eh
Thermal correction to Gibbs Free Energy 0.066779 Eh
Sum of electronic and zero-point Energies -231.840065 Eh
Sum of electronic and thermal Energies -231.834877 Eh
Sum of electronic and thermal Enthalpies -231.833933 Eh
Sum of electronic and thermal Free Energies -231.868123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3689 2.9692 1.4322 3.5695

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2325 -38.2074 -38.3546 -2.3129 -3.3105 -2.3477

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