GENERAL INFO

Title: 000270850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11Cl4O3P
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: -2641.36505507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3875 1.0004 1.4023 2.9440

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3727 -112.0832 -124.9724 15.3825 -1.7638 -4.4669

JOB |

Energies

Energy Value Units
SCF Done: -2641.36493883 Eh
Zero-point correction 0.170629 Eh
Thermal correction to Energy 0.189699 Eh
Thermal correction to Enthalpy 0.190643 Eh
Thermal correction to Gibbs Free Energy 0.117642 Eh
Sum of electronic and zero-point Energies -2641.194310 Eh
Sum of electronic and thermal Energies -2641.175240 Eh
Sum of electronic and thermal Enthalpies -2641.174295 Eh
Sum of electronic and thermal Free Energies -2641.247297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0686 -1.2680 1.6677 2.9442

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3458 -105.3345 -125.8963 12.7440 -1.6193 1.6064

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