GENERAL INFO

Title: 000276895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6Br2N2O2
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: -670.530167919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9028 0.4262 0.1831 1.9585

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9229 -119.7492 -120.0823 5.4452 4.3755 -5.9936

JOB |

Energies

Energy Value Units
SCF Done: -670.530169304 Eh
Zero-point correction 0.139580 Eh
Thermal correction to Energy 0.155301 Eh
Thermal correction to Enthalpy 0.156245 Eh
Thermal correction to Gibbs Free Energy 0.092821 Eh
Sum of electronic and zero-point Energies -670.390589 Eh
Sum of electronic and thermal Energies -670.374868 Eh
Sum of electronic and thermal Enthalpies -670.373924 Eh
Sum of electronic and thermal Free Energies -670.437348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7958 -0.7820 0.0346 1.9590

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4276 -126.4895 -114.5836 0.1373 0.0752 -2.8864

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