GENERAL INFO

Title: 000076814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 2 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: -1909.50620920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7653 0.1699 2.7239 3.8853

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2520 -117.3469 -107.6416 5.4938 -0.9725 6.9503

JOB |

Energies

Energy Value Units
SCF Done: -1909.50610003 Eh
Zero-point correction 0.165631 Eh
Thermal correction to Energy 0.183470 Eh
Thermal correction to Enthalpy 0.184414 Eh
Thermal correction to Gibbs Free Energy 0.113395 Eh
Sum of electronic and zero-point Energies -1909.340469 Eh
Sum of electronic and thermal Energies -1909.322630 Eh
Sum of electronic and thermal Enthalpies -1909.321686 Eh
Sum of electronic and thermal Free Energies -1909.392705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8288 1.3189 2.3160 3.8865

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7385 -107.6278 -116.4576 3.3636 -5.9438 6.9072

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