GENERAL INFO

Title: 000238888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14Cl3O4P
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: -2448.62408876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3970 -0.6843 -2.1508 2.2917

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1060 -140.0844 -142.4191 -0.5569 13.1385 -3.1830

JOB |

Energies

Energy Value Units
SCF Done: -2448.62414676 Eh
Zero-point correction 0.236650 Eh
Thermal correction to Energy 0.258549 Eh
Thermal correction to Enthalpy 0.259493 Eh
Thermal correction to Gibbs Free Energy 0.179876 Eh
Sum of electronic and zero-point Energies -2448.387496 Eh
Sum of electronic and thermal Energies -2448.365598 Eh
Sum of electronic and thermal Enthalpies -2448.364654 Eh
Sum of electronic and thermal Free Energies -2448.444271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4895 -0.2164 2.2280 2.2914

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3620 -138.7936 -144.0729 4.5591 -12.3485 -0.9653

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