GENERAL INFO

Title: 000280964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6Br2N2O4
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: -744.546644379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0000 -0.0001 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0894 -93.2448 -117.3233 3.2645 -0.0109 0.0628

JOB |

Energies

Energy Value Units
SCF Done: -744.546657904 Eh
Zero-point correction 0.133836 Eh
Thermal correction to Energy 0.150853 Eh
Thermal correction to Enthalpy 0.151797 Eh
Thermal correction to Gibbs Free Energy 0.084681 Eh
Sum of electronic and zero-point Energies -744.412821 Eh
Sum of electronic and thermal Energies -744.395805 Eh
Sum of electronic and thermal Enthalpies -744.394861 Eh
Sum of electronic and thermal Free Energies -744.461977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0001 0.0001 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3413 -107.9915 -117.3250 20.2550 0.0446 0.0506

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