GENERAL INFO

Title: 000073905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 5 Cl 2 O 1 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: -1415.39750514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8979 -0.9098 -0.1257 3.0400

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7623 -59.1190 -61.2870 4.3868 -2.0996 -2.0322

JOB |

Energies

Energy Value Units
SCF Done: -1415.39744181 Eh
Zero-point correction 0.071874 Eh
Thermal correction to Energy 0.079695 Eh
Thermal correction to Enthalpy 0.080639 Eh
Thermal correction to Gibbs Free Energy 0.038034 Eh
Sum of electronic and zero-point Energies -1415.325568 Eh
Sum of electronic and thermal Energies -1415.317747 Eh
Sum of electronic and thermal Enthalpies -1415.316803 Eh
Sum of electronic and thermal Free Energies -1415.359408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0162 -0.0426 0.3764 3.0399

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5941 -62.3343 -56.6312 0.0637 4.9786 0.0232

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