GENERAL INFO

Title: 000117780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90392
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: -1415.35796523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6477 0.7731 -3.3346 3.7990

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4830 -52.9376 -62.8851 -3.7613 0.9669 -3.4586

JOB |

Energies

Energy Value Units
SCF Done: -1415.35795874 Eh
Zero-point correction 0.070943 Eh
Thermal correction to Energy 0.079494 Eh
Thermal correction to Enthalpy 0.080438 Eh
Thermal correction to Gibbs Free Energy 0.036412 Eh
Sum of electronic and zero-point Energies -1415.287016 Eh
Sum of electronic and thermal Energies -1415.278465 Eh
Sum of electronic and thermal Enthalpies -1415.277521 Eh
Sum of electronic and thermal Free Energies -1415.321547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5265 -0.6897 3.4097 3.7990

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0341 -56.3317 -59.7651 1.9186 1.8829 6.7768

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