GENERAL INFO

Title: 000225521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H2Cl3NO2
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: -1814.40756760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4895 -0.3681 1.3399 1.4733

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9555 -88.0095 -92.0388 -5.3617 7.5929 1.5377

JOB |

Energies

Energy Value Units
SCF Done: -1814.40757063 Eh
Zero-point correction 0.070691 Eh
Thermal correction to Energy 0.081915 Eh
Thermal correction to Enthalpy 0.082859 Eh
Thermal correction to Gibbs Free Energy 0.031529 Eh
Sum of electronic and zero-point Energies -1814.336879 Eh
Sum of electronic and thermal Energies -1814.325655 Eh
Sum of electronic and thermal Enthalpies -1814.324711 Eh
Sum of electronic and thermal Free Energies -1814.376042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4778 0.6780 1.2178 1.4734

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0026 -89.6414 -91.1664 -7.1819 -6.6104 -2.7580

Report data Creative Commons License
This HTML file Creative Commons License