GENERAL INFO

Title: /Isomer_161 161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323611
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: -231.986707955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8465 -1.4799 0.3147 4.1334

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1501 -37.0173 -33.8956 4.0499 -0.8376 0.2074

JOB |

Energies

Energy Value Units
SCF Done: -231.986707955 Eh
Zero-point correction 0.097820 Eh
Thermal correction to Energy 0.102590 Eh
Thermal correction to Enthalpy 0.103534 Eh
Thermal correction to Gibbs Free Energy 0.070155 Eh
Sum of electronic and zero-point Energies -231.888888 Eh
Sum of electronic and thermal Energies -231.884118 Eh
Sum of electronic and thermal Enthalpies -231.883174 Eh
Sum of electronic and thermal Free Energies -231.916553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8465 -1.4799 0.3147 4.1334

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1501 -37.0173 -33.8956 4.0499 -0.8376 0.2074

Report data Creative Commons License
This HTML file Creative Commons License