GENERAL INFO

Title: 000015158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 5 Cl 2 O 2 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: -1490.50236211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0447 0.4170 -0.3882 4.0846

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9163 -65.0869 -68.4474 -2.1517 -2.7761 -0.4529

JOB |

Energies

Energy Value Units
SCF Done: -1490.50234780 Eh
Zero-point correction 0.075297 Eh
Thermal correction to Energy 0.085129 Eh
Thermal correction to Enthalpy 0.086073 Eh
Thermal correction to Gibbs Free Energy 0.037865 Eh
Sum of electronic and zero-point Energies -1490.427050 Eh
Sum of electronic and thermal Energies -1490.417219 Eh
Sum of electronic and thermal Enthalpies -1490.416275 Eh
Sum of electronic and thermal Free Energies -1490.464482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9884 0.3045 -0.8279 4.0848

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6526 -65.2047 -69.2546 -1.5691 -1.8592 -0.4146

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