GENERAL INFO

Title: 000278034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6Br2N2O3
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: -859.826507665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3858 1.5064 0.0001 2.0468

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8892 -131.2609 -133.9978 -23.8649 -0.0028 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -859.826491508 Eh
Zero-point correction 0.164738 Eh
Thermal correction to Energy 0.180354 Eh
Thermal correction to Enthalpy 0.181298 Eh
Thermal correction to Gibbs Free Energy 0.119350 Eh
Sum of electronic and zero-point Energies -859.661753 Eh
Sum of electronic and thermal Energies -859.646138 Eh
Sum of electronic and thermal Enthalpies -859.645194 Eh
Sum of electronic and thermal Free Energies -859.707142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0758 1.7419 -0.0001 2.0474

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1964 -141.2974 -133.9947 28.0762 -0.0027 0.0003

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