GENERAL INFO

Title: 000232109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H5Br5ClNO2
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: -1229.52274872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5569 0.0003 0.6550 0.8598

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6387 -175.8771 -175.3909 -0.0006 5.7218 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -1229.52278672 Eh
Zero-point correction 0.147046 Eh
Thermal correction to Energy 0.169591 Eh
Thermal correction to Enthalpy 0.170535 Eh
Thermal correction to Gibbs Free Energy 0.087185 Eh
Sum of electronic and zero-point Energies -1229.375741 Eh
Sum of electronic and thermal Energies -1229.353196 Eh
Sum of electronic and thermal Enthalpies -1229.352252 Eh
Sum of electronic and thermal Free Energies -1229.435602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5857 -0.0003 -0.6291 0.8595

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4271 -175.8755 -175.0674 0.0017 -4.7131 0.0015

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