GENERAL INFO

Title: 000050030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Cl 2 N 1 O 3
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: -1469.44022318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7492 0.6557 0.0145 0.9957

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8594 -97.5432 -87.5256 -6.7307 -0.0537 -0.0652

JOB |

Energies

Energy Value Units
SCF Done: -1469.44022607 Eh
Zero-point correction 0.112100 Eh
Thermal correction to Energy 0.124545 Eh
Thermal correction to Enthalpy 0.125489 Eh
Thermal correction to Gibbs Free Energy 0.069931 Eh
Sum of electronic and zero-point Energies -1469.328126 Eh
Sum of electronic and thermal Energies -1469.315681 Eh
Sum of electronic and thermal Enthalpies -1469.314737 Eh
Sum of electronic and thermal Free Energies -1469.370295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7689 0.6324 0.0154 0.9956

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8628 -98.0462 -87.5260 -6.2347 -0.0646 -0.0893

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