GENERAL INFO

Title: 000004705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 Br 1 N 3 O 2
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: -944.952108537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4276 5.8722 1.3188 6.9261

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7755 -133.0705 -140.5634 1.6199 -1.5166 -1.9836

JOB |

Energies

Energy Value Units
SCF Done: -944.952160659 Eh
Zero-point correction 0.269072 Eh
Thermal correction to Energy 0.289149 Eh
Thermal correction to Enthalpy 0.290094 Eh
Thermal correction to Gibbs Free Energy 0.218179 Eh
Sum of electronic and zero-point Energies -944.683089 Eh
Sum of electronic and thermal Energies -944.663011 Eh
Sum of electronic and thermal Enthalpies -944.662067 Eh
Sum of electronic and thermal Free Energies -944.733981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3438 5.3806 0.3909 6.9262

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4791 -132.0244 -139.3317 -3.8696 -2.1742 -3.5117

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