GENERAL INFO

Title: /Isomer_247t Prod_247t
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323490
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: -232.006842207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2988 0.4840 -1.8120 1.8992

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.0413 -33.1956 -41.9888 -0.5458 -3.7596 1.8594

JOB |

Energies

Energy Value Units
SCF Done: -232.006842207 Eh
Zero-point correction 0.096084 Eh
Thermal correction to Energy 0.101710 Eh
Thermal correction to Enthalpy 0.102654 Eh
Thermal correction to Gibbs Free Energy 0.067300 Eh
Sum of electronic and zero-point Energies -231.910758 Eh
Sum of electronic and thermal Energies -231.905132 Eh
Sum of electronic and thermal Enthalpies -231.904188 Eh
Sum of electronic and thermal Free Energies -231.939542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2988 0.4840 -1.8120 1.8992

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.0413 -33.1956 -41.9888 -0.5458 -3.7596 1.8594

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