GENERAL INFO

Title: 000276274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H10Cl4N2O3
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: -2827.61121726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6249 0.4991 2.2482 2.8185

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2566 -175.8347 -180.4013 7.4398 13.6955 -0.6430

JOB |

Energies

Energy Value Units
SCF Done: -2827.61118808 Eh
Zero-point correction 0.231639 Eh
Thermal correction to Energy 0.256949 Eh
Thermal correction to Enthalpy 0.257893 Eh
Thermal correction to Gibbs Free Energy 0.173144 Eh
Sum of electronic and zero-point Energies -2827.379549 Eh
Sum of electronic and thermal Energies -2827.354239 Eh
Sum of electronic and thermal Enthalpies -2827.353295 Eh
Sum of electronic and thermal Free Energies -2827.438045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5686 0.5574 -2.2748 2.8188

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5047 -175.3123 -181.4121 -8.0499 12.5165 0.3887

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