GENERAL INFO

Title: 000037706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25345
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: -1582.55753235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2059 -2.6272 -1.3269 2.9505

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9809 -105.7108 -104.1513 -1.7631 -3.1113 1.2748

JOB |

Energies

Energy Value Units
SCF Done: -1582.55754724 Eh
Zero-point correction 0.119939 Eh
Thermal correction to Energy 0.134492 Eh
Thermal correction to Enthalpy 0.135437 Eh
Thermal correction to Gibbs Free Energy 0.075640 Eh
Sum of electronic and zero-point Energies -1582.437608 Eh
Sum of electronic and thermal Energies -1582.423055 Eh
Sum of electronic and thermal Enthalpies -1582.422111 Eh
Sum of electronic and thermal Free Energies -1582.481907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1444 -2.6958 -1.1903 2.9504

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9905 -106.9771 -104.1671 -2.1545 -3.3951 1.0929

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