GENERAL INFO

Title: 000259742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160034
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: -2790.53536833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.5275 -0.0005 0.5275

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.0191 -174.5898 -192.1386 -0.0084 14.5506 0.0111

JOB |

Energies

Energy Value Units
SCF Done: -2790.53525717 Eh
Zero-point correction 0.237061 Eh
Thermal correction to Energy 0.260179 Eh
Thermal correction to Enthalpy 0.261123 Eh
Thermal correction to Gibbs Free Energy 0.181021 Eh
Sum of electronic and zero-point Energies -2790.298196 Eh
Sum of electronic and thermal Energies -2790.275079 Eh
Sum of electronic and thermal Enthalpies -2790.274134 Eh
Sum of electronic and thermal Free Energies -2790.354237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0001 0.5274 0.5274

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3329 -186.8312 -174.6348 16.5680 0.0021 -0.0034

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