GENERAL INFO

Title: 000237576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10Cl4N2O2
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: -2409.97843451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0004 0.5766 0.5766

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4229 -126.3149 -117.6768 17.3054 0.0078 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -2409.97845031 Eh
Zero-point correction 0.181541 Eh
Thermal correction to Energy 0.198400 Eh
Thermal correction to Enthalpy 0.199344 Eh
Thermal correction to Gibbs Free Energy 0.133363 Eh
Sum of electronic and zero-point Energies -2409.796910 Eh
Sum of electronic and thermal Energies -2409.780050 Eh
Sum of electronic and thermal Enthalpies -2409.779106 Eh
Sum of electronic and thermal Free Energies -2409.845087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0002 0.5769 0.5769

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0152 -128.7177 -117.8218 19.6293 0.0006 -0.0001

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