GENERAL INFO

Title: 000257815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H4Cl5O2P
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: -3060.09398962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5936 3.4909 -0.2387 4.3555

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2190 -122.7136 -132.2751 -8.7375 -0.1739 -0.4440

JOB |

Energies

Energy Value Units
SCF Done: -3060.09400157 Eh
Zero-point correction 0.097612 Eh
Thermal correction to Energy 0.114144 Eh
Thermal correction to Enthalpy 0.115088 Eh
Thermal correction to Gibbs Free Energy 0.050164 Eh
Sum of electronic and zero-point Energies -3059.996389 Eh
Sum of electronic and thermal Energies -3059.979858 Eh
Sum of electronic and thermal Enthalpies -3059.978914 Eh
Sum of electronic and thermal Free Energies -3060.043838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5115 3.5534 0.1856 4.3553

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5420 -118.5096 -132.3371 10.6004 -0.6092 -0.0255

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