GENERAL INFO

Title: /Isomer_1692t TS_1692t
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323413
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: -231.947475940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0318 -2.3596 0.3959 2.6056

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.8380 -38.8824 -37.3784 -2.9962 -0.6141 2.2664

JOB |

Energies

Energy Value Units
SCF Done: -231.947475940 Eh
Zero-point correction 0.096085 Eh
Thermal correction to Energy 0.100651 Eh
Thermal correction to Enthalpy 0.101595 Eh
Thermal correction to Gibbs Free Energy 0.068600 Eh
Sum of electronic and zero-point Energies -231.851391 Eh
Sum of electronic and thermal Energies -231.846825 Eh
Sum of electronic and thermal Enthalpies -231.845881 Eh
Sum of electronic and thermal Free Energies -231.878876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0318 -2.3596 0.3959 2.6056

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.8380 -38.8824 -37.3784 -2.9962 -0.6141 2.2664

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