GENERAL INFO

Title: 000276336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14Cl3O3P
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: -2221.26506144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7512 0.1922 2.6314 4.5861

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9125 -105.3932 -126.2310 -2.8269 13.4207 -8.2028

JOB |

Energies

Energy Value Units
SCF Done: -2221.26503995 Eh
Zero-point correction 0.210315 Eh
Thermal correction to Energy 0.227865 Eh
Thermal correction to Enthalpy 0.228810 Eh
Thermal correction to Gibbs Free Energy 0.159887 Eh
Sum of electronic and zero-point Energies -2221.054725 Eh
Sum of electronic and thermal Energies -2221.037175 Eh
Sum of electronic and thermal Enthalpies -2221.036230 Eh
Sum of electronic and thermal Free Energies -2221.105153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1278 -0.9258 1.7726 4.5867

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3664 -117.2650 -110.9398 4.9639 -13.5819 10.7259

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