GENERAL INFO

Title: /example2 Isomer_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328218
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 C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -232.075222513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.9193 0.9193

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9324 -32.5023 -32.8837 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -232.075222513 Eh
Zero-point correction 0.098779 Eh
Thermal correction to Energy 0.103017 Eh
Thermal correction to Enthalpy 0.103961 Eh
Thermal correction to Gibbs Free Energy 0.072349 Eh
Sum of electronic and zero-point Energies -231.976443 Eh
Sum of electronic and thermal Energies -231.972206 Eh
Sum of electronic and thermal Enthalpies -231.971262 Eh
Sum of electronic and thermal Free Energies -232.002874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.9193 0.9193

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9324 -32.5023 -32.8837 0.0000 0.0000 0.0000

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