GENERAL INFO

Title: 000238889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15Cl2O4P
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: -1989.24707934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8983 -1.5647 1.8771 3.7910

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6703 -123.5050 -126.8483 2.1177 6.0213 0.7260

JOB |

Energies

Energy Value Units
SCF Done: -1989.24694177 Eh
Zero-point correction 0.244670 Eh
Thermal correction to Energy 0.265862 Eh
Thermal correction to Enthalpy 0.266806 Eh
Thermal correction to Gibbs Free Energy 0.190402 Eh
Sum of electronic and zero-point Energies -1989.002271 Eh
Sum of electronic and thermal Energies -1988.981080 Eh
Sum of electronic and thermal Enthalpies -1988.980136 Eh
Sum of electronic and thermal Free Energies -1989.056539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9520 0.1184 -2.3761 3.7914

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4974 -123.8408 -126.6770 -4.8567 -3.5087 -0.7582

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