GENERAL INFO

Title: 000113010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Cl 2 N 1 O 4
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: -1582.55841901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5806 0.3874 -0.6000 2.6776

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3958 -101.4508 -98.1474 18.2500 -4.5337 0.8459

JOB |

Energies

Energy Value Units
SCF Done: -1582.55841076 Eh
Zero-point correction 0.121371 Eh
Thermal correction to Energy 0.135751 Eh
Thermal correction to Enthalpy 0.136696 Eh
Thermal correction to Gibbs Free Energy 0.077821 Eh
Sum of electronic and zero-point Energies -1582.437040 Eh
Sum of electronic and thermal Energies -1582.422659 Eh
Sum of electronic and thermal Enthalpies -1582.421715 Eh
Sum of electronic and thermal Free Energies -1582.480589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6176 0.1132 -0.5548 2.6781

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6362 -109.3688 -98.1279 18.9055 2.7890 -1.0546

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