GENERAL INFO

Title: 000225741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H3Cl3O2
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: -1684.21103862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5476 1.0330 0.0001 1.8607

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4091 -75.3964 -72.9796 -4.2517 0.0009 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1684.21103251 Eh
Zero-point correction 0.064462 Eh
Thermal correction to Energy 0.074390 Eh
Thermal correction to Enthalpy 0.075334 Eh
Thermal correction to Gibbs Free Energy 0.027141 Eh
Sum of electronic and zero-point Energies -1684.146571 Eh
Sum of electronic and thermal Energies -1684.136643 Eh
Sum of electronic and thermal Enthalpies -1684.135699 Eh
Sum of electronic and thermal Free Energies -1684.183892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5697 0.9990 -0.0001 1.8607

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2328 -75.6769 -72.9796 4.6527 0.0008 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License