GENERAL INFO

Title: 000257816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H4Cl3O3P
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: -2215.31278277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2215 2.5342 1.2326 2.8268

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9203 -107.3166 -110.8706 -10.2767 -1.8326 1.4134

JOB |

Energies

Energy Value Units
SCF Done: -2215.31273733 Eh
Zero-point correction 0.098651 Eh
Thermal correction to Energy 0.113350 Eh
Thermal correction to Enthalpy 0.114294 Eh
Thermal correction to Gibbs Free Energy 0.052450 Eh
Sum of electronic and zero-point Energies -2215.214087 Eh
Sum of electronic and thermal Energies -2215.199388 Eh
Sum of electronic and thermal Enthalpies -2215.198443 Eh
Sum of electronic and thermal Free Energies -2215.260287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0656 2.8235 -0.1252 2.8270

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3295 -107.7544 -111.5165 13.4791 2.9646 -0.9110

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