GENERAL INFO

Title: 000265742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H10Cl4N2O2
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: -2790.53322327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 4.1820 -0.0016 4.1820

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1708 -173.1837 -192.9642 -0.0037 -13.2550 -0.0085

JOB |

Energies

Energy Value Units
SCF Done: -2790.53323001 Eh
Zero-point correction 0.237300 Eh
Thermal correction to Energy 0.260345 Eh
Thermal correction to Enthalpy 0.261289 Eh
Thermal correction to Gibbs Free Energy 0.182132 Eh
Sum of electronic and zero-point Energies -2790.295930 Eh
Sum of electronic and thermal Energies -2790.272885 Eh
Sum of electronic and thermal Enthalpies -2790.271941 Eh
Sum of electronic and thermal Free Energies -2790.351098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0001 4.1819 4.1819

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9714 -193.1635 -172.6325 12.7882 0.0010 -0.0019

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