GENERAL INFO

Title: /Isomer_949t TS_949t
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323446
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: -231.926698310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7886 -1.6435 -0.0959 2.4309

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.8324 -33.6869 -41.1073 3.8801 -1.1547 0.1816

JOB |

Energies

Energy Value Units
SCF Done: -231.926698310 Eh
Zero-point correction 0.096909 Eh
Thermal correction to Energy 0.101195 Eh
Thermal correction to Enthalpy 0.102139 Eh
Thermal correction to Gibbs Free Energy 0.069649 Eh
Sum of electronic and zero-point Energies -231.829790 Eh
Sum of electronic and thermal Energies -231.825503 Eh
Sum of electronic and thermal Enthalpies -231.824559 Eh
Sum of electronic and thermal Free Energies -231.857050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7886 -1.6435 -0.0959 2.4309

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.8324 -33.6869 -41.1073 3.8801 -1.1547 0.1816

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