GENERAL INFO

Title: /Isomer_1586t Prod_1586t
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323415
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C6H6
Calculation type: Geometry optimization Minimum
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: -232.001845711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0323 0.9355 -0.9367 1.6788

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.6567 -35.1918 -38.9396 -2.5683 0.6617 2.4132

JOB |

Energies

Energy Value Units
SCF Done: -232.001845711 Eh
Zero-point correction 0.097886 Eh
Thermal correction to Energy 0.102705 Eh
Thermal correction to Enthalpy 0.103649 Eh
Thermal correction to Gibbs Free Energy 0.070211 Eh
Sum of electronic and zero-point Energies -231.903960 Eh
Sum of electronic and thermal Energies -231.899141 Eh
Sum of electronic and thermal Enthalpies -231.898197 Eh
Sum of electronic and thermal Free Energies -231.931635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0323 0.9355 -0.9367 1.6788

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.6567 -35.1918 -38.9396 -2.5683 0.6617 2.4132

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