GENERAL INFO

Title: /Isomer_176 TS_176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323571
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: -231.948608822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2758 -2.6726 -0.0657 3.5109

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.0607 -40.1793 -36.9531 -4.3223 -0.2983 -2.4177

JOB |

Energies

Energy Value Units
SCF Done: -231.948608822 Eh
Zero-point correction 0.095244 Eh
Thermal correction to Energy 0.100030 Eh
Thermal correction to Enthalpy 0.100975 Eh
Thermal correction to Gibbs Free Energy 0.067512 Eh
Sum of electronic and zero-point Energies -231.853365 Eh
Sum of electronic and thermal Energies -231.848579 Eh
Sum of electronic and thermal Enthalpies -231.847634 Eh
Sum of electronic and thermal Free Energies -231.881097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2758 -2.6726 -0.0657 3.5109

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.0607 -40.1793 -36.9531 -4.3223 -0.2983 -2.4177

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