GENERAL INFO

Title: /Isomer_190 TS_190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323527
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: -231.915341753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8513 -3.6258 2.0524 4.2525

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.7194 -41.8611 -35.7266 1.5937 -1.7825 3.5354

JOB |

Energies

Energy Value Units
SCF Done: -231.915341753 Eh
Zero-point correction 0.093152 Eh
Thermal correction to Energy 0.098949 Eh
Thermal correction to Enthalpy 0.099893 Eh
Thermal correction to Gibbs Free Energy 0.064337 Eh
Sum of electronic and zero-point Energies -231.822189 Eh
Sum of electronic and thermal Energies -231.816393 Eh
Sum of electronic and thermal Enthalpies -231.815449 Eh
Sum of electronic and thermal Free Energies -231.851005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8513 -3.6258 2.0524 4.2525

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.7194 -41.8611 -35.7266 1.5937 -1.7825 3.5354

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