GENERAL INFO

Title: /Isomer_169 Prod_169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323588
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: -231.979537655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7577 2.5237 0.3447 2.6575

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5485 -38.8917 -36.6936 -0.7674 -0.0619 -0.9807

JOB |

Energies

Energy Value Units
SCF Done: -231.979537655 Eh
Zero-point correction 0.097375 Eh
Thermal correction to Energy 0.102359 Eh
Thermal correction to Enthalpy 0.103303 Eh
Thermal correction to Gibbs Free Energy 0.069534 Eh
Sum of electronic and zero-point Energies -231.882163 Eh
Sum of electronic and thermal Energies -231.877179 Eh
Sum of electronic and thermal Enthalpies -231.876234 Eh
Sum of electronic and thermal Free Energies -231.910004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7577 2.5237 0.3447 2.6575

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5485 -38.8917 -36.6936 -0.7674 -0.0619 -0.9807

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