GENERAL INFO

Title: 000267040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16Br4N4O2
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: -1155.10710846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8027 -1.6538 2.3457 4.0116

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.0099 -202.2492 -196.4685 -9.5126 6.3779 -3.4636

JOB |

Energies

Energy Value Units
SCF Done: -1155.10710737 Eh
Zero-point correction 0.315005 Eh
Thermal correction to Energy 0.344572 Eh
Thermal correction to Enthalpy 0.345517 Eh
Thermal correction to Gibbs Free Energy 0.245511 Eh
Sum of electronic and zero-point Energies -1154.792102 Eh
Sum of electronic and thermal Energies -1154.762535 Eh
Sum of electronic and thermal Enthalpies -1154.761591 Eh
Sum of electronic and thermal Free Energies -1154.861596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3560 -2.7805 2.8709 4.0125

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.2719 -220.7026 -193.9322 21.6350 -7.1808 -4.3322

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