GENERAL INFO

Title: 000198958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 Cl 3 O 4 P 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: -2255.92346794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2885 1.1774 -2.4483 2.7320

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8034 -101.5762 -110.0271 7.7759 -3.3291 9.9564

JOB |

Energies

Energy Value Units
SCF Done: -2255.92353308 Eh
Zero-point correction 0.161523 Eh
Thermal correction to Energy 0.179707 Eh
Thermal correction to Enthalpy 0.180651 Eh
Thermal correction to Gibbs Free Energy 0.109124 Eh
Sum of electronic and zero-point Energies -2255.762010 Eh
Sum of electronic and thermal Energies -2255.743826 Eh
Sum of electronic and thermal Enthalpies -2255.742882 Eh
Sum of electronic and thermal Free Energies -2255.814409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3365 0.3342 2.6900 2.7315

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6187 -94.4583 -115.5967 -2.9075 6.8041 0.3691

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