GENERAL INFO

Title: /Isomer_180 TS_180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323557
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: -231.957495403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0365 0.0202 -0.0350 4.0367

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1450 -33.4418 -36.6356 -2.1413 -2.1166 -1.4546

JOB |

Energies

Energy Value Units
SCF Done: -231.957495403 Eh
Zero-point correction 0.095137 Eh
Thermal correction to Energy 0.099849 Eh
Thermal correction to Enthalpy 0.100793 Eh
Thermal correction to Gibbs Free Energy 0.067513 Eh
Sum of electronic and zero-point Energies -231.862358 Eh
Sum of electronic and thermal Energies -231.857646 Eh
Sum of electronic and thermal Enthalpies -231.856702 Eh
Sum of electronic and thermal Free Energies -231.889982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0365 0.0202 -0.0350 4.0367

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1450 -33.4418 -36.6356 -2.1413 -2.1166 -1.4546

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