GENERAL INFO

Title: /Isomer_1086t 1086t
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323435
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -231.907922816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3281 3.2556 0.0000 3.5161

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3071 -39.1552 -32.2401 -0.0114 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -231.907922816 Eh
Zero-point correction 0.095238 Eh
Thermal correction to Energy 0.100772 Eh
Thermal correction to Enthalpy 0.101717 Eh
Thermal correction to Gibbs Free Energy 0.066925 Eh
Sum of electronic and zero-point Energies -231.812685 Eh
Sum of electronic and thermal Energies -231.807150 Eh
Sum of electronic and thermal Enthalpies -231.806206 Eh
Sum of electronic and thermal Free Energies -231.840998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3281 3.2556 0.0000 3.5161

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3071 -39.1552 -32.2401 -0.0114 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License