GENERAL INFO

Title: /Isomer_1235t Prod_1235t
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323427
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: -232.004174009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1018 1.5545 -1.7352 2.5771

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.2642 -32.8979 -42.1180 0.7929 -0.2159 1.8227

JOB |

Energies

Energy Value Units
SCF Done: -232.004174009 Eh
Zero-point correction 0.096517 Eh
Thermal correction to Energy 0.101920 Eh
Thermal correction to Enthalpy 0.102864 Eh
Thermal correction to Gibbs Free Energy 0.068210 Eh
Sum of electronic and zero-point Energies -231.907657 Eh
Sum of electronic and thermal Energies -231.902254 Eh
Sum of electronic and thermal Enthalpies -231.901310 Eh
Sum of electronic and thermal Free Energies -231.935964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1018 1.5545 -1.7352 2.5771

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.2642 -32.8979 -42.1180 0.7929 -0.2159 1.8227

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