GENERAL INFO

Title: 000224651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8Br2N2O2
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: -595.657351530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2180 3.5205 -1.7115 5.0674

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4166 -102.7636 -96.5651 -13.2580 11.3159 1.9906

JOB |

Energies

Energy Value Units
SCF Done: -595.657347010 Eh
Zero-point correction 0.152834 Eh
Thermal correction to Energy 0.167599 Eh
Thermal correction to Enthalpy 0.168544 Eh
Thermal correction to Gibbs Free Energy 0.106849 Eh
Sum of electronic and zero-point Energies -595.504513 Eh
Sum of electronic and thermal Energies -595.489748 Eh
Sum of electronic and thermal Enthalpies -595.488803 Eh
Sum of electronic and thermal Free Energies -595.550498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1662 -4.0750 2.0929 5.0674

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6501 -92.6372 -95.6871 16.1609 -13.2128 -1.9499

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