GENERAL INFO

Title: /Isomer_187 TS_187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323536
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: -231.908289496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4849 2.6151 -0.6475 3.6651

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2922 -38.6462 -38.2198 3.1570 -2.9604 1.6261

JOB |

Energies

Energy Value Units
SCF Done: -231.908289496 Eh
Zero-point correction 0.092970 Eh
Thermal correction to Energy 0.098709 Eh
Thermal correction to Enthalpy 0.099653 Eh
Thermal correction to Gibbs Free Energy 0.063994 Eh
Sum of electronic and zero-point Energies -231.815319 Eh
Sum of electronic and thermal Energies -231.809580 Eh
Sum of electronic and thermal Enthalpies -231.808636 Eh
Sum of electronic and thermal Free Energies -231.844296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4849 2.6151 -0.6475 3.6651

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2921 -38.6462 -38.2198 3.1570 -2.9604 1.6261

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