GENERAL INFO

Title: /Isomer_159 TS_159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323616
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: -232.015853886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1152 -0.2587 1.3900 1.4186

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6579 -32.5685 -39.9921 0.3325 -2.7849 -0.5573

JOB |

Energies

Energy Value Units
SCF Done: -232.015853886 Eh
Zero-point correction 0.095748 Eh
Thermal correction to Energy 0.100281 Eh
Thermal correction to Enthalpy 0.101225 Eh
Thermal correction to Gibbs Free Energy 0.068323 Eh
Sum of electronic and zero-point Energies -231.920106 Eh
Sum of electronic and thermal Energies -231.915573 Eh
Sum of electronic and thermal Enthalpies -231.914629 Eh
Sum of electronic and thermal Free Energies -231.947531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1152 -0.2587 1.3900 1.4186

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6579 -32.5685 -39.9921 0.3325 -2.7849 -0.5573

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