GENERAL INFO

Title: /Isomer_631t 631t
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323471
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: -231.980075354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.3770 -33.7985 -40.2752 1.2550 -0.0926 -2.3673

JOB |

Energies

Energy Value Units
SCF Done: -231.980075354 Eh
Zero-point correction 0.097727 Eh
Thermal correction to Energy 0.102460 Eh
Thermal correction to Enthalpy 0.103404 Eh
Thermal correction to Gibbs Free Energy 0.070236 Eh
Sum of electronic and zero-point Energies -231.882349 Eh
Sum of electronic and thermal Energies -231.877616 Eh
Sum of electronic and thermal Enthalpies -231.876672 Eh
Sum of electronic and thermal Free Energies -231.909839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.3770 -33.7985 -40.2752 1.2550 -0.0926 -2.3673

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