GENERAL INFO

Title: 000282602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H5Br2ClN2O2
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: -1244.01989122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.1879 -0.0049 0.1880

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2884 -150.1954 -145.3489 -4.3647 0.0141 -0.0095

JOB |

Energies

Energy Value Units
SCF Done: -1244.01987633 Eh
Zero-point correction 0.149269 Eh
Thermal correction to Energy 0.165510 Eh
Thermal correction to Enthalpy 0.166454 Eh
Thermal correction to Gibbs Free Energy 0.102700 Eh
Sum of electronic and zero-point Energies -1243.870607 Eh
Sum of electronic and thermal Energies -1243.854367 Eh
Sum of electronic and thermal Enthalpies -1243.853423 Eh
Sum of electronic and thermal Free Energies -1243.917177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0197 -0.1872 -0.0049 0.1883

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5699 -150.8436 -145.3489 -2.3541 -0.0170 0.0100

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