GENERAL INFO

Title: 000147539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Cl 2 N 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: -1925.50282172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4606 0.5316 4.3344 7.7980

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2300 -116.7602 -112.5413 7.6595 0.0992 -1.6755

JOB |

Energies

Energy Value Units
SCF Done: -1925.50283989 Eh
Zero-point correction 0.155098 Eh
Thermal correction to Energy 0.171963 Eh
Thermal correction to Enthalpy 0.172907 Eh
Thermal correction to Gibbs Free Energy 0.106223 Eh
Sum of electronic and zero-point Energies -1925.347742 Eh
Sum of electronic and thermal Energies -1925.330877 Eh
Sum of electronic and thermal Enthalpies -1925.329933 Eh
Sum of electronic and thermal Free Energies -1925.396617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9055 -1.5825 -3.2587 7.7980

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5288 -111.3378 -116.5574 0.1482 3.7444 0.8079

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