GENERAL INFO

Title: /Isomer_722t TS_722t
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323464
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: -231.930133613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0008 -3.4182 1.4387 3.8413

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.9906 -40.3215 -38.9966 -1.4680 1.3895 1.3288

JOB |

Energies

Energy Value Units
SCF Done: -231.930133613 Eh
Zero-point correction 0.096205 Eh
Thermal correction to Energy 0.100874 Eh
Thermal correction to Enthalpy 0.101818 Eh
Thermal correction to Gibbs Free Energy 0.068648 Eh
Sum of electronic and zero-point Energies -231.833929 Eh
Sum of electronic and thermal Energies -231.829260 Eh
Sum of electronic and thermal Enthalpies -231.828316 Eh
Sum of electronic and thermal Free Energies -231.861485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0008 -3.4182 1.4387 3.8414

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.9906 -40.3215 -38.9966 -1.4680 1.3895 1.3288

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