GENERAL INFO

Title: /Isomer_1189t 1189t
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323432
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: -231.984824650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4001 0.0007 3.6616 4.3781

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7215 -31.9631 -41.1115 -0.0008 -2.6825 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -231.984824650 Eh
Zero-point correction 0.096421 Eh
Thermal correction to Energy 0.101901 Eh
Thermal correction to Enthalpy 0.102845 Eh
Thermal correction to Gibbs Free Energy 0.067943 Eh
Sum of electronic and zero-point Energies -231.888404 Eh
Sum of electronic and thermal Energies -231.882924 Eh
Sum of electronic and thermal Enthalpies -231.881980 Eh
Sum of electronic and thermal Free Energies -231.916881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4001 0.0007 3.6616 4.3781

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7215 -31.9631 -41.1115 -0.0008 -2.6825 0.0004

Report data Creative Commons License
This HTML file Creative Commons License