GENERAL INFO

Title: 000186882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 Cl 2 O 3 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: -1987.81897527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2185 -0.0013 -1.1213 1.1424

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8071 -121.4702 -135.6349 -0.3847 6.6336 -6.3061

JOB |

Energies

Energy Value Units
SCF Done: -1987.81900598 Eh
Zero-point correction 0.208539 Eh
Thermal correction to Energy 0.227706 Eh
Thermal correction to Enthalpy 0.228650 Eh
Thermal correction to Gibbs Free Energy 0.158367 Eh
Sum of electronic and zero-point Energies -1987.610467 Eh
Sum of electronic and thermal Energies -1987.591300 Eh
Sum of electronic and thermal Enthalpies -1987.590356 Eh
Sum of electronic and thermal Free Energies -1987.660639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2989 -0.2713 -1.0702 1.1438

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3030 -119.3087 -138.0917 0.9473 -5.7797 0.3873

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