GENERAL INFO

Title: /Isomer_166 TS_166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323595
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: -231.994385088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9008 -2.0234 2.3217 3.6190

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7728 -33.5185 -37.5446 3.0806 -3.5428 1.4017

JOB |

Energies

Energy Value Units
SCF Done: -231.994385088 Eh
Zero-point correction 0.097601 Eh
Thermal correction to Energy 0.101674 Eh
Thermal correction to Enthalpy 0.102618 Eh
Thermal correction to Gibbs Free Energy 0.070559 Eh
Sum of electronic and zero-point Energies -231.896784 Eh
Sum of electronic and thermal Energies -231.892711 Eh
Sum of electronic and thermal Enthalpies -231.891767 Eh
Sum of electronic and thermal Free Energies -231.923826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9008 -2.0234 2.3217 3.6190

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7728 -33.5185 -37.5446 3.0806 -3.5428 1.4017

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