GENERAL INFO

Title: /Isomer_807t 807t
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323462
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: -231.957258875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9084 2.3207 1.4926 2.9050

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.7539 -38.6376 -36.2445 2.4075 0.8061 -2.7566

JOB |

Energies

Energy Value Units
SCF Done: -231.957258875 Eh
Zero-point correction 0.096022 Eh
Thermal correction to Energy 0.101478 Eh
Thermal correction to Enthalpy 0.102422 Eh
Thermal correction to Gibbs Free Energy 0.067845 Eh
Sum of electronic and zero-point Energies -231.861237 Eh
Sum of electronic and thermal Energies -231.855781 Eh
Sum of electronic and thermal Enthalpies -231.854837 Eh
Sum of electronic and thermal Free Energies -231.889413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9084 2.3207 1.4926 2.9050

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.7539 -38.6376 -36.2445 2.4075 0.8061 -2.7566

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