GENERAL INFO

Title: /New_Isomers_of_benzene 29a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323398
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: -231.967879216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3584 1.7732 0.7983 3.8808

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7800 -33.4102 -37.4730 -3.3586 -0.2076 -1.0634

JOB |

Energies

Energy Value Units
SCF Done: -231.967879216 Eh
Zero-point correction 0.094693 Eh
Thermal correction to Energy 0.100554 Eh
Thermal correction to Enthalpy 0.101498 Eh
Thermal correction to Gibbs Free Energy 0.066078 Eh
Sum of electronic and zero-point Energies -231.873186 Eh
Sum of electronic and thermal Energies -231.867325 Eh
Sum of electronic and thermal Enthalpies -231.866381 Eh
Sum of electronic and thermal Free Energies -231.901801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3584 1.7732 0.7983 3.8808

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7800 -33.4102 -37.4730 -3.3586 -0.2076 -1.0634

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