GENERAL INFO

Title: /Isomer_167 TS_167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323592
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: -231.929312248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8703 2.0789 -2.9950 4.0975

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.8291 -36.6952 -40.7883 -1.5527 0.3323 4.4590

JOB |

Energies

Energy Value Units
SCF Done: -231.929312248 Eh
Zero-point correction 0.095693 Eh
Thermal correction to Energy 0.100068 Eh
Thermal correction to Enthalpy 0.101012 Eh
Thermal correction to Gibbs Free Energy 0.068467 Eh
Sum of electronic and zero-point Energies -231.833620 Eh
Sum of electronic and thermal Energies -231.829245 Eh
Sum of electronic and thermal Enthalpies -231.828300 Eh
Sum of electronic and thermal Free Energies -231.860845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8703 2.0789 -2.9950 4.0975

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.8291 -36.6952 -40.7883 -1.5527 0.3323 4.4590

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