GENERAL INFO

Title: /Isomer_175 TS_175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323574
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: -231.986956402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7338 1.2028 -1.3760 2.5192

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.9963 -35.1804 -38.9291 -3.4737 2.7637 1.4624

JOB |

Energies

Energy Value Units
SCF Done: -231.986956402 Eh
Zero-point correction 0.095728 Eh
Thermal correction to Energy 0.100633 Eh
Thermal correction to Enthalpy 0.101577 Eh
Thermal correction to Gibbs Free Energy 0.067832 Eh
Sum of electronic and zero-point Energies -231.891228 Eh
Sum of electronic and thermal Energies -231.886323 Eh
Sum of electronic and thermal Enthalpies -231.885379 Eh
Sum of electronic and thermal Free Energies -231.919125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7338 1.2028 -1.3760 2.5192

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.9963 -35.1804 -38.9291 -3.4737 2.7637 1.4624

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