GENERAL INFO

Title: /Isomer_172 TS_172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323580
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: -231.913566993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4187 1.9092 -1.8186 2.9942

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.4834 -35.2482 -40.3023 -3.5525 2.0475 4.1332

JOB |

Energies

Energy Value Units
SCF Done: -231.913566993 Eh
Zero-point correction 0.095352 Eh
Thermal correction to Energy 0.100024 Eh
Thermal correction to Enthalpy 0.100968 Eh
Thermal correction to Gibbs Free Energy 0.067860 Eh
Sum of electronic and zero-point Energies -231.818215 Eh
Sum of electronic and thermal Energies -231.813543 Eh
Sum of electronic and thermal Enthalpies -231.812599 Eh
Sum of electronic and thermal Free Energies -231.845707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4187 1.9092 -1.8186 2.9942

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.4834 -35.2482 -40.3023 -3.5525 2.0475 4.1332

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