GENERAL INFO

Title: /Isomer_183 183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323549
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: -231.944516476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4470 -2.4873 -0.2213 3.4962

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.6237 -40.0685 -36.1518 4.0742 1.0779 1.0154

JOB |

Energies

Energy Value Units
SCF Done: -231.944516476 Eh
Zero-point correction 0.095872 Eh
Thermal correction to Energy 0.101322 Eh
Thermal correction to Enthalpy 0.102266 Eh
Thermal correction to Gibbs Free Energy 0.067589 Eh
Sum of electronic and zero-point Energies -231.848644 Eh
Sum of electronic and thermal Energies -231.843195 Eh
Sum of electronic and thermal Enthalpies -231.842251 Eh
Sum of electronic and thermal Free Energies -231.876927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4470 -2.4873 -0.2213 3.4962

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.6237 -40.0685 -36.1518 4.0742 1.0779 1.0154

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