GENERAL INFO

Title: 000287372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H5BrCl3NO2
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: -2095.90790183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6479 3.4907 1.0356 3.6983

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6450 -152.5610 -146.0296 -5.4763 -1.4845 6.5016

JOB |

Energies

Energy Value Units
SCF Done: -2095.90786502 Eh
Zero-point correction 0.146436 Eh
Thermal correction to Energy 0.163936 Eh
Thermal correction to Enthalpy 0.164881 Eh
Thermal correction to Gibbs Free Energy 0.098408 Eh
Sum of electronic and zero-point Energies -2095.761429 Eh
Sum of electronic and thermal Energies -2095.743929 Eh
Sum of electronic and thermal Enthalpies -2095.742985 Eh
Sum of electronic and thermal Free Energies -2095.809457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5502 -3.4191 -1.2970 3.6980

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5127 -157.1070 -144.6258 5.7113 2.2264 5.8009

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