GENERAL INFO

Title: /Isomer_194 Prod_194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323514
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: -231.978553197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5643 0.4216 -1.2144 1.4039

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.7637 -35.4980 -37.2215 1.8770 0.4058 0.2258

JOB |

Energies

Energy Value Units
SCF Done: -231.978553197 Eh
Zero-point correction 0.096568 Eh
Thermal correction to Energy 0.102173 Eh
Thermal correction to Enthalpy 0.103118 Eh
Thermal correction to Gibbs Free Energy 0.067871 Eh
Sum of electronic and zero-point Energies -231.881985 Eh
Sum of electronic and thermal Energies -231.876380 Eh
Sum of electronic and thermal Enthalpies -231.875436 Eh
Sum of electronic and thermal Free Energies -231.910682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5643 0.4216 -1.2144 1.4039

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.7637 -35.4980 -37.2215 1.8770 0.4058 0.2258

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