GENERAL INFO

Title: 000295572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8Br2N2O
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: -672.625083322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0752 4.6925 0.3993 6.2279

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6242 -113.6842 -123.6889 -4.8704 -0.0669 -4.1450

JOB |

Energies

Energy Value Units
SCF Done: -672.625059967 Eh
Zero-point correction 0.166651 Eh
Thermal correction to Energy 0.183338 Eh
Thermal correction to Enthalpy 0.184282 Eh
Thermal correction to Gibbs Free Energy 0.119304 Eh
Sum of electronic and zero-point Energies -672.458409 Eh
Sum of electronic and thermal Energies -672.441722 Eh
Sum of electronic and thermal Enthalpies -672.440778 Eh
Sum of electronic and thermal Free Energies -672.505756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4382 -2.4000 1.8556 6.2271

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5305 -116.5384 -117.6885 -2.4769 -0.6332 -8.0499

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