GENERAL INFO

Title: 000179268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 12 Br 2 N 4
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: -975.758648019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3898 1.1596 -2.8803 5.3769

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.2150 -138.3922 -168.1796 33.5683 2.5130 -2.4167

JOB |

Energies

Energy Value Units
SCF Done: -975.758689442 Eh
Zero-point correction 0.266708 Eh
Thermal correction to Energy 0.287037 Eh
Thermal correction to Enthalpy 0.287982 Eh
Thermal correction to Gibbs Free Energy 0.213360 Eh
Sum of electronic and zero-point Energies -975.491982 Eh
Sum of electronic and thermal Energies -975.471652 Eh
Sum of electronic and thermal Enthalpies -975.470708 Eh
Sum of electronic and thermal Free Energies -975.545330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4687 -0.6583 2.9160 5.3763

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.4842 -134.2023 -167.3314 -31.2018 -1.7924 -3.0466

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