GENERAL INFO

Title: /Isomer_177 177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323569
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: -232.020210228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4601 3.2911 -0.1935 3.6056

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.3725 -40.9261 -35.9183 -2.8680 -0.9599 1.1193

JOB |

Energies

Energy Value Units
SCF Done: -232.020210228 Eh
Zero-point correction 0.098102 Eh
Thermal correction to Energy 0.102748 Eh
Thermal correction to Enthalpy 0.103692 Eh
Thermal correction to Gibbs Free Energy 0.070569 Eh
Sum of electronic and zero-point Energies -231.922108 Eh
Sum of electronic and thermal Energies -231.917462 Eh
Sum of electronic and thermal Enthalpies -231.916518 Eh
Sum of electronic and thermal Free Energies -231.949642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4601 3.2911 -0.1935 3.6056

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.3725 -40.9261 -35.9183 -2.8680 -0.9599 1.1193

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