GENERAL INFO

Title: 000005786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Cl 3 O 2
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: -1798.39907325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0644 1.1172 -0.0730 1.1214

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1491 -84.3850 -89.4171 -11.0903 0.6167 -0.6395

JOB |

Energies

Energy Value Units
SCF Done: -1798.39908479 Eh
Zero-point correction 0.083191 Eh
Thermal correction to Energy 0.094388 Eh
Thermal correction to Enthalpy 0.095332 Eh
Thermal correction to Gibbs Free Energy 0.043896 Eh
Sum of electronic and zero-point Energies -1798.315894 Eh
Sum of electronic and thermal Energies -1798.304697 Eh
Sum of electronic and thermal Enthalpies -1798.303753 Eh
Sum of electronic and thermal Free Energies -1798.355189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2794 1.0866 0.0060 1.1219

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2017 -80.0751 -89.4757 8.9097 0.0417 -0.0110

Report data Creative Commons License
This HTML file Creative Commons License