GENERAL INFO

Title: 000223372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5ClN2O4
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: -1177.16920896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2359 4.0338 0.3757 6.6202

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7102 -96.5242 -92.4746 4.6682 0.1957 -1.0018

JOB |

Energies

Energy Value Units
SCF Done: -1177.16920781 Eh
Zero-point correction 0.123925 Eh
Thermal correction to Energy 0.137235 Eh
Thermal correction to Enthalpy 0.138179 Eh
Thermal correction to Gibbs Free Energy 0.081579 Eh
Sum of electronic and zero-point Energies -1177.045283 Eh
Sum of electronic and thermal Energies -1177.031973 Eh
Sum of electronic and thermal Enthalpies -1177.031029 Eh
Sum of electronic and thermal Free Energies -1177.087629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1347 -4.1756 0.1537 6.6200

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3635 -97.0499 -92.3107 -2.3930 -0.3133 -0.4742

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