GENERAL INFO

Title: /Isomer_186 TS_186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323539
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: -231.908837673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4782 0.4367 2.0372 2.1376

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9934 -33.8165 -38.2852 4.4718 -1.6836 0.3799

JOB |

Energies

Energy Value Units
SCF Done: -231.908837673 Eh
Zero-point correction 0.093016 Eh
Thermal correction to Energy 0.098360 Eh
Thermal correction to Enthalpy 0.099304 Eh
Thermal correction to Gibbs Free Energy 0.064838 Eh
Sum of electronic and zero-point Energies -231.815822 Eh
Sum of electronic and thermal Energies -231.810478 Eh
Sum of electronic and thermal Enthalpies -231.809534 Eh
Sum of electronic and thermal Free Energies -231.844000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4782 0.4367 2.0372 2.1376

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9934 -33.8165 -38.2852 4.4718 -1.6836 0.3799

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