GENERAL INFO

Title: /Isomer_181 TS_181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323554
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: -231.952846253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5072 -3.2821 0.0386 6.4112

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6203 -34.5757 -36.8335 4.5217 1.6412 1.0308

JOB |

Energies

Energy Value Units
SCF Done: -231.952846253 Eh
Zero-point correction 0.094316 Eh
Thermal correction to Energy 0.099191 Eh
Thermal correction to Enthalpy 0.100135 Eh
Thermal correction to Gibbs Free Energy 0.066447 Eh
Sum of electronic and zero-point Energies -231.858530 Eh
Sum of electronic and thermal Energies -231.853655 Eh
Sum of electronic and thermal Enthalpies -231.852711 Eh
Sum of electronic and thermal Free Energies -231.886399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5072 -3.2821 0.0386 6.4112

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6203 -34.5757 -36.8335 4.5217 1.6412 1.0308

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