GENERAL INFO

Title: /Isomer_949t 949t
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323447
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: -231.926878892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5390 -1.5712 -0.1574 2.2050

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2683 -33.8544 -41.2876 3.9439 -0.4457 -0.0595

JOB |

Energies

Energy Value Units
SCF Done: -231.926878892 Eh
Zero-point correction 0.096688 Eh
Thermal correction to Energy 0.101831 Eh
Thermal correction to Enthalpy 0.102775 Eh
Thermal correction to Gibbs Free Energy 0.068359 Eh
Sum of electronic and zero-point Energies -231.830190 Eh
Sum of electronic and thermal Energies -231.825048 Eh
Sum of electronic and thermal Enthalpies -231.824104 Eh
Sum of electronic and thermal Free Energies -231.858520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5390 -1.5712 -0.1574 2.2050

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2683 -33.8544 -41.2876 3.9439 -0.4457 -0.0595

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