GENERAL INFO

Title: /Isomer_191 Prod_191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323523
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: -232.028717488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1410 -1.7578 0.4914 3.6328

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5598 -33.6433 -37.7995 -4.6722 1.3776 0.8843

JOB |

Energies

Energy Value Units
SCF Done: -232.028717488 Eh
Zero-point correction 0.096307 Eh
Thermal correction to Energy 0.101831 Eh
Thermal correction to Enthalpy 0.102775 Eh
Thermal correction to Gibbs Free Energy 0.067474 Eh
Sum of electronic and zero-point Energies -231.932411 Eh
Sum of electronic and thermal Energies -231.926886 Eh
Sum of electronic and thermal Enthalpies -231.925942 Eh
Sum of electronic and thermal Free Energies -231.961243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1410 -1.7578 0.4914 3.6328

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5598 -33.6433 -37.7995 -4.6722 1.3776 0.8843

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