GENERAL INFO

Title: 000267069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18Br2N4O2
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: -1129.55338612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0498 1.9089 1.5582 2.6784

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7866 -189.6692 -166.0563 9.1744 5.9927 -3.9852

JOB |

Energies

Energy Value Units
SCF Done: -1129.55332389 Eh
Zero-point correction 0.335700 Eh
Thermal correction to Energy 0.362065 Eh
Thermal correction to Enthalpy 0.363009 Eh
Thermal correction to Gibbs Free Energy 0.272472 Eh
Sum of electronic and zero-point Energies -1129.217623 Eh
Sum of electronic and thermal Energies -1129.191259 Eh
Sum of electronic and thermal Enthalpies -1129.190315 Eh
Sum of electronic and thermal Free Energies -1129.280852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3501 -2.4810 -0.9444 2.6777

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.8142 -182.9097 -165.8598 -14.8628 -3.1173 3.8884

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