GENERAL INFO

Title: 000089838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Cl 3 N 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -1665.30916161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1008 -0.1411 0.0012 0.1734

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5335 -69.8024 -80.6738 0.1885 0.0031 -0.0130

JOB |

Energies

Energy Value Units
SCF Done: -1665.30916298 Eh
Zero-point correction 0.085649 Eh
Thermal correction to Energy 0.095032 Eh
Thermal correction to Enthalpy 0.095976 Eh
Thermal correction to Gibbs Free Energy 0.048734 Eh
Sum of electronic and zero-point Energies -1665.223514 Eh
Sum of electronic and thermal Energies -1665.214131 Eh
Sum of electronic and thermal Enthalpies -1665.213187 Eh
Sum of electronic and thermal Free Energies -1665.260429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1016 0.1405 -0.0011 0.1734

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3985 -69.7969 -80.6739 0.0256 0.0017 0.0006

Report data Creative Commons License
This HTML file Creative Commons License