GENERAL INFO

Title: /Isomer_178 Prod_178_Path1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323563
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: -232.002515988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9202 -2.7117 -0.3800 3.3444

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.3412 -40.6967 -35.4212 -0.2701 1.6284 1.3579

JOB |

Energies

Energy Value Units
SCF Done: -232.002515988 Eh
Zero-point correction 0.097005 Eh
Thermal correction to Energy 0.102100 Eh
Thermal correction to Enthalpy 0.103044 Eh
Thermal correction to Gibbs Free Energy 0.069029 Eh
Sum of electronic and zero-point Energies -231.905511 Eh
Sum of electronic and thermal Energies -231.900416 Eh
Sum of electronic and thermal Enthalpies -231.899472 Eh
Sum of electronic and thermal Free Energies -231.933487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9202 -2.7117 -0.3800 3.3444

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.3412 -40.6967 -35.4212 -0.2701 1.6284 1.3579

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