GENERAL INFO

Title: /Isomer_1974t Prod_1974t
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323400
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: -232.020993913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1563 0.6306 0.0000 2.2466

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6251 -32.0146 -32.0230 -0.9056 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -232.020993913 Eh
Zero-point correction 0.098963 Eh
Thermal correction to Energy 0.103412 Eh
Thermal correction to Enthalpy 0.104356 Eh
Thermal correction to Gibbs Free Energy 0.071798 Eh
Sum of electronic and zero-point Energies -231.922031 Eh
Sum of electronic and thermal Energies -231.917582 Eh
Sum of electronic and thermal Enthalpies -231.916638 Eh
Sum of electronic and thermal Free Energies -231.949196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1563 0.6306 0.0000 2.2466

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6251 -32.0146 -32.0230 -0.9056 0.0000 0.0000

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