GENERAL INFO

Title: 000115796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 Br 2 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: -1744.80491862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7755 -0.7965 3.2773 3.8115

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1595 -107.5758 -118.9310 -2.7921 -9.1916 -1.4852

JOB |

Energies

Energy Value Units
SCF Done: -1744.80487178 Eh
Zero-point correction 0.116418 Eh
Thermal correction to Energy 0.134614 Eh
Thermal correction to Enthalpy 0.135558 Eh
Thermal correction to Gibbs Free Energy 0.065368 Eh
Sum of electronic and zero-point Energies -1744.688454 Eh
Sum of electronic and thermal Energies -1744.670258 Eh
Sum of electronic and thermal Enthalpies -1744.669314 Eh
Sum of electronic and thermal Free Energies -1744.739504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7341 0.1159 3.3926 3.8118

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5653 -110.0297 -117.7277 -6.5093 -10.5325 -3.9487

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