GENERAL INFO

Title: 000241461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13Br4NO2
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: -837.069475408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4229 -4.4123 1.3112 7.1131

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3430 -168.8729 -166.2192 -3.9924 -3.2214 -1.2252

JOB |

Energies

Energy Value Units
SCF Done: -837.069550203 Eh
Zero-point correction 0.244678 Eh
Thermal correction to Energy 0.267207 Eh
Thermal correction to Enthalpy 0.268151 Eh
Thermal correction to Gibbs Free Energy 0.187092 Eh
Sum of electronic and zero-point Energies -836.824872 Eh
Sum of electronic and thermal Energies -836.802344 Eh
Sum of electronic and thermal Enthalpies -836.801399 Eh
Sum of electronic and thermal Free Energies -836.882459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9052 -5.1078 0.6624 7.1126

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.0192 -163.0023 -166.2134 -5.2917 -2.9529 -2.0482

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