GENERAL INFO

Title: 000131412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 Cl 1 O 4 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: -1180.19367229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5311 1.6265 -2.6967 3.5017

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9485 -56.7373 -67.5342 -3.2533 -5.5339 -0.9322

JOB |

Energies

Energy Value Units
SCF Done: -1180.19360866 Eh
Zero-point correction 0.067269 Eh
Thermal correction to Energy 0.076830 Eh
Thermal correction to Enthalpy 0.077774 Eh
Thermal correction to Gibbs Free Energy 0.031782 Eh
Sum of electronic and zero-point Energies -1180.126339 Eh
Sum of electronic and thermal Energies -1180.116779 Eh
Sum of electronic and thermal Enthalpies -1180.115835 Eh
Sum of electronic and thermal Free Energies -1180.161827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5355 2.7678 1.4975 3.5015

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6175 -58.5830 -64.8827 -0.5172 -6.9057 -3.7803

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