GENERAL INFO

Title: /Isomer_1189t TS_1189t
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323431
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: -231.952627910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1675 1.5102 1.4987 2.1342

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6805 -37.2915 -39.5071 0.2340 0.2806 -5.0494

JOB |

Energies

Energy Value Units
SCF Done: -231.952627910 Eh
Zero-point correction 0.094117 Eh
Thermal correction to Energy 0.099475 Eh
Thermal correction to Enthalpy 0.100419 Eh
Thermal correction to Gibbs Free Energy 0.065780 Eh
Sum of electronic and zero-point Energies -231.858511 Eh
Sum of electronic and thermal Energies -231.853153 Eh
Sum of electronic and thermal Enthalpies -231.852209 Eh
Sum of electronic and thermal Free Energies -231.886848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1675 1.5102 1.4987 2.1342

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6805 -37.2915 -39.5071 0.2340 0.2806 -5.0494

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