GENERAL INFO

Title: /Isomer_420t TS_420t
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323476
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: -231.907660027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1781 2.8980 -0.0197 4.3011

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.3317 -41.0108 -35.4286 3.9339 -0.7685 -1.1266

JOB |

Energies

Energy Value Units
SCF Done: -231.907660027 Eh
Zero-point correction 0.092287 Eh
Thermal correction to Energy 0.098545 Eh
Thermal correction to Enthalpy 0.099489 Eh
Thermal correction to Gibbs Free Energy 0.062298 Eh
Sum of electronic and zero-point Energies -231.815373 Eh
Sum of electronic and thermal Energies -231.809115 Eh
Sum of electronic and thermal Enthalpies -231.808171 Eh
Sum of electronic and thermal Free Energies -231.845362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1781 2.8980 -0.0197 4.3011

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.3317 -41.0108 -35.4286 3.9339 -0.7685 -1.1266

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