GENERAL INFO

Title: /Isomer_807t TS_807t
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323461
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: -231.929855552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4637 2.3090 2.5949 3.5043

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6286 -37.9883 -37.4652 3.7272 2.2316 -3.0843

JOB |

Energies

Energy Value Units
SCF Done: -231.929855552 Eh
Zero-point correction 0.093448 Eh
Thermal correction to Energy 0.099066 Eh
Thermal correction to Enthalpy 0.100010 Eh
Thermal correction to Gibbs Free Energy 0.064973 Eh
Sum of electronic and zero-point Energies -231.836407 Eh
Sum of electronic and thermal Energies -231.830789 Eh
Sum of electronic and thermal Enthalpies -231.829845 Eh
Sum of electronic and thermal Free Energies -231.864882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4637 2.3090 2.5949 3.5043

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6286 -37.9883 -37.4652 3.7272 2.2316 -3.0843

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