GENERAL INFO

Title: 000075893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Cl 2 N 2 O 2
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: -1410.27036680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4093 3.0588 -0.0078 3.8937

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9948 -78.9920 -83.5953 -4.5770 0.0236 -0.0208

JOB |

Energies

Energy Value Units
SCF Done: -1410.27035893 Eh
Zero-point correction 0.097778 Eh
Thermal correction to Energy 0.108400 Eh
Thermal correction to Enthalpy 0.109344 Eh
Thermal correction to Gibbs Free Energy 0.060489 Eh
Sum of electronic and zero-point Energies -1410.172581 Eh
Sum of electronic and thermal Energies -1410.161959 Eh
Sum of electronic and thermal Enthalpies -1410.161015 Eh
Sum of electronic and thermal Free Energies -1410.209870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8579 3.7988 0.0078 3.8945

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3558 -86.5398 -83.5954 9.6072 0.0325 0.0076

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