GENERAL INFO

Title: 000259234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9BrN2O2
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: -849.309202712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6205 3.5298 -1.2785 4.0890

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1111 -119.5845 -133.9518 1.7732 0.6071 -8.6715

JOB |

Energies

Energy Value Units
SCF Done: -849.309183846 Eh
Zero-point correction 0.205816 Eh
Thermal correction to Energy 0.221468 Eh
Thermal correction to Enthalpy 0.222412 Eh
Thermal correction to Gibbs Free Energy 0.161313 Eh
Sum of electronic and zero-point Energies -849.103368 Eh
Sum of electronic and thermal Energies -849.087716 Eh
Sum of electronic and thermal Enthalpies -849.086772 Eh
Sum of electronic and thermal Free Energies -849.147871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7460 -3.4467 -1.3385 4.0890

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9652 -119.3947 -133.8663 4.6348 1.2138 8.8692

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