GENERAL INFO

Title: 000006681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 7 Br 2 N 1 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: -768.721184095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3548 2.7131 -0.0008 2.7362

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9309 -131.1113 -130.6430 2.7537 -0.0006 0.0040

JOB |

Energies

Energy Value Units
SCF Done: -768.721153114 Eh
Zero-point correction 0.173022 Eh
Thermal correction to Energy 0.188557 Eh
Thermal correction to Enthalpy 0.189501 Eh
Thermal correction to Gibbs Free Energy 0.127859 Eh
Sum of electronic and zero-point Energies -768.548132 Eh
Sum of electronic and thermal Energies -768.532596 Eh
Sum of electronic and thermal Enthalpies -768.531652 Eh
Sum of electronic and thermal Free Energies -768.593294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1787 -2.7304 -0.0008 2.7363

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3247 -129.1365 -130.6437 -1.9605 -0.0005 -0.0035

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