GENERAL INFO

Title: /Isomer_203 TS_203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323494
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: -231.944418900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4457 -3.7415 0.4887 3.7995

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.2213 -39.0729 -36.2964 -3.0759 -0.4078 -0.1505

JOB |

Energies

Energy Value Units
SCF Done: -231.944418900 Eh
Zero-point correction 0.093664 Eh
Thermal correction to Energy 0.099127 Eh
Thermal correction to Enthalpy 0.100071 Eh
Thermal correction to Gibbs Free Energy 0.065044 Eh
Sum of electronic and zero-point Energies -231.850755 Eh
Sum of electronic and thermal Energies -231.845292 Eh
Sum of electronic and thermal Enthalpies -231.844348 Eh
Sum of electronic and thermal Free Energies -231.879375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4457 -3.7415 0.4887 3.7995

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.2212 -39.0729 -36.2964 -3.0759 -0.4078 -0.1505

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