GENERAL INFO

Title: /Isomer_191 191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323525
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: -232.033665560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.2064 0.2064

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.4792 -38.8445 -33.0684 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -232.033665560 Eh
Zero-point correction 0.099510 Eh
Thermal correction to Energy 0.103938 Eh
Thermal correction to Enthalpy 0.104882 Eh
Thermal correction to Gibbs Free Energy 0.072920 Eh
Sum of electronic and zero-point Energies -231.934155 Eh
Sum of electronic and thermal Energies -231.929728 Eh
Sum of electronic and thermal Enthalpies -231.928784 Eh
Sum of electronic and thermal Free Energies -231.960745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.2064 0.2064

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.4792 -38.8445 -33.0684 0.0000 0.0000 0.0000

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