GENERAL INFO

Title: /Example_of_Polyrate_Files Input_Files
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323399
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -232.022227349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1630 -0.0661 0.0000 2.1640

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6766 -28.7684 -37.7129 2.2327 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -232.022227349 Eh
Zero-point correction 0.096047 Eh
Thermal correction to Energy 0.101512 Eh
Thermal correction to Enthalpy 0.102457 Eh
Thermal correction to Gibbs Free Energy 0.067302 Eh
Sum of electronic and zero-point Energies -231.926181 Eh
Sum of electronic and thermal Energies -231.920715 Eh
Sum of electronic and thermal Enthalpies -231.919771 Eh
Sum of electronic and thermal Free Energies -231.954926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1630 -0.0661 0.0000 2.1640

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6766 -28.7684 -37.7129 2.2327 0.0000 0.0000

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