GENERAL INFO

Title: /Isomer_181 181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323555
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: -231.973454248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4565 0.3663 -0.2664 1.5253

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.5384 -33.9049 -37.3374 -0.7704 -1.3995 -1.0344

JOB |

Energies

Energy Value Units
SCF Done: -231.973454248 Eh
Zero-point correction 0.096616 Eh
Thermal correction to Energy 0.101688 Eh
Thermal correction to Enthalpy 0.102632 Eh
Thermal correction to Gibbs Free Energy 0.068791 Eh
Sum of electronic and zero-point Energies -231.876838 Eh
Sum of electronic and thermal Energies -231.871766 Eh
Sum of electronic and thermal Enthalpies -231.870822 Eh
Sum of electronic and thermal Free Energies -231.904663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4565 0.3663 -0.2664 1.5253

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.5384 -33.9049 -37.3374 -0.7704 -1.3995 -1.0344

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