GENERAL INFO

Title: 000134516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 Cl 4 O 4 P 1
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: -2946.03433466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1636 -0.4809 -2.5115 4.0678

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3277 -153.7191 -167.8799 -0.1557 -1.7478 9.3682

JOB |

Energies

Energy Value Units
SCF Done: -2946.03424527 Eh
Zero-point correction 0.229806 Eh
Thermal correction to Energy 0.253759 Eh
Thermal correction to Enthalpy 0.254703 Eh
Thermal correction to Gibbs Free Energy 0.170891 Eh
Sum of electronic and zero-point Energies -2945.804439 Eh
Sum of electronic and thermal Energies -2945.780486 Eh
Sum of electronic and thermal Enthalpies -2945.779542 Eh
Sum of electronic and thermal Free Energies -2945.863354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6844 2.1399 2.1844 4.0690

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1297 -173.1231 -148.8617 -1.2204 -1.7803 0.8259

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