GENERAL INFO

Title: 000217127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13Cl2O4P
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: -2102.21921319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3524 -4.2722 0.1303 4.2887

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0438 -152.9233 -126.6457 -0.9108 -1.1379 -0.6369

JOB |

Energies

Energy Value Units
SCF Done: -2102.21917800 Eh
Zero-point correction 0.239683 Eh
Thermal correction to Energy 0.260414 Eh
Thermal correction to Enthalpy 0.261358 Eh
Thermal correction to Gibbs Free Energy 0.185199 Eh
Sum of electronic and zero-point Energies -2101.979495 Eh
Sum of electronic and thermal Energies -2101.958764 Eh
Sum of electronic and thermal Enthalpies -2101.957820 Eh
Sum of electronic and thermal Free Energies -2102.033979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7707 0.7563 4.1506 4.2888

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4808 -135.0609 -147.7142 6.8682 3.6232 -0.1014

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