GENERAL INFO

Title: 000224586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H5Cl4NO
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: -2353.24180800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6987 -2.0636 -1.7673 2.8053

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1626 -122.7769 -119.2472 3.8181 6.7650 3.1643

JOB |

Energies

Energy Value Units
SCF Done: -2353.24186861 Eh
Zero-point correction 0.125236 Eh
Thermal correction to Energy 0.140378 Eh
Thermal correction to Enthalpy 0.141322 Eh
Thermal correction to Gibbs Free Energy 0.081196 Eh
Sum of electronic and zero-point Energies -2353.116633 Eh
Sum of electronic and thermal Energies -2353.101490 Eh
Sum of electronic and thermal Enthalpies -2353.100546 Eh
Sum of electronic and thermal Free Energies -2353.160673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3196 2.1531 1.7698 2.8053

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8000 -121.0358 -119.3723 -5.2498 -5.9603 4.3057

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