GENERAL INFO

Title: 000070596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46937
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: -1415.37459599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0771 1.5897 -2.0245 4.8217

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9009 -59.5287 -63.2808 -1.7887 0.5238 -0.8383

JOB |

Energies

Energy Value Units
SCF Done: -1415.37465941 Eh
Zero-point correction 0.071800 Eh
Thermal correction to Energy 0.080369 Eh
Thermal correction to Enthalpy 0.081313 Eh
Thermal correction to Gibbs Free Energy 0.037255 Eh
Sum of electronic and zero-point Energies -1415.302859 Eh
Sum of electronic and thermal Energies -1415.294291 Eh
Sum of electronic and thermal Enthalpies -1415.293347 Eh
Sum of electronic and thermal Free Energies -1415.337405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1536 -2.2904 -2.8385 4.8216

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2428 -57.8073 -63.1686 -3.3049 -1.8995 2.2538

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