GENERAL INFO

Title: 000284462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H4Cl2NO5P
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: -1922.14854471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8263 -1.6453 1.0055 3.4214

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4250 -99.3558 -112.6758 13.1174 9.8440 -0.4183

JOB |

Energies

Energy Value Units
SCF Done: -1922.14854461 Eh
Zero-point correction 0.101914 Eh
Thermal correction to Energy 0.117479 Eh
Thermal correction to Enthalpy 0.118424 Eh
Thermal correction to Gibbs Free Energy 0.057488 Eh
Sum of electronic and zero-point Energies -1922.046631 Eh
Sum of electronic and thermal Energies -1922.031065 Eh
Sum of electronic and thermal Enthalpies -1922.030121 Eh
Sum of electronic and thermal Free Energies -1922.091057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7110 1.8531 0.9587 3.4209

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2279 -101.9601 -112.8957 14.7299 -9.7776 0.8534

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