GENERAL INFO

Title: /Isomer_1034t TS_1034t
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323437
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: -231.873929291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5123 -2.1913 0.6863 3.4036

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8029 -37.4616 -36.3244 4.5330 -1.1974 3.4714

JOB |

Energies

Energy Value Units
SCF Done: -231.873929291 Eh
Zero-point correction 0.094334 Eh
Thermal correction to Energy 0.099341 Eh
Thermal correction to Enthalpy 0.100285 Eh
Thermal correction to Gibbs Free Energy 0.066518 Eh
Sum of electronic and zero-point Energies -231.779596 Eh
Sum of electronic and thermal Energies -231.774588 Eh
Sum of electronic and thermal Enthalpies -231.773644 Eh
Sum of electronic and thermal Free Energies -231.807412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5123 -2.1913 0.6863 3.4036

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8029 -37.4616 -36.3244 4.5330 -1.1974 3.4714

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