GENERAL INFO

Title: 000239666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13Cl2O4P
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: -2026.04733442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0605 -0.3244 2.2702 2.5266

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7237 -121.8180 -135.7825 4.5157 9.2092 -3.0965

JOB |

Energies

Energy Value Units
SCF Done: -2026.04731209 Eh
Zero-point correction 0.225430 Eh
Thermal correction to Energy 0.247054 Eh
Thermal correction to Enthalpy 0.247999 Eh
Thermal correction to Gibbs Free Energy 0.168383 Eh
Sum of electronic and zero-point Energies -2025.821882 Eh
Sum of electronic and thermal Energies -2025.800258 Eh
Sum of electronic and thermal Enthalpies -2025.799313 Eh
Sum of electronic and thermal Free Energies -2025.878929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6780 0.3170 2.4134 2.5268

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3141 -128.4984 -133.6619 8.4653 -6.7647 6.1868

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