GENERAL INFO

Title: /Isomer_581t 581t
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323474
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 C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -231.988071129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.4426 0.4426

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.7504 -39.1227 -32.8137 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -231.988071129 Eh
Zero-point correction 0.098027 Eh
Thermal correction to Energy 0.102844 Eh
Thermal correction to Enthalpy 0.103788 Eh
Thermal correction to Gibbs Free Energy 0.071056 Eh
Sum of electronic and zero-point Energies -231.890044 Eh
Sum of electronic and thermal Energies -231.885227 Eh
Sum of electronic and thermal Enthalpies -231.884283 Eh
Sum of electronic and thermal Free Energies -231.917016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.4426 0.4426

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.7504 -39.1227 -32.8137 0.0000 0.0000 0.0000

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