GENERAL INFO

Title: 000267923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12BrN3O2
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: -943.774100538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5506 -0.4865 1.0003 1.2412

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0263 -124.6302 -139.9886 2.4608 10.2792 -0.9160

JOB |

Energies

Energy Value Units
SCF Done: -943.774098549 Eh
Zero-point correction 0.248825 Eh
Thermal correction to Energy 0.267140 Eh
Thermal correction to Enthalpy 0.268084 Eh
Thermal correction to Gibbs Free Energy 0.199698 Eh
Sum of electronic and zero-point Energies -943.525274 Eh
Sum of electronic and thermal Energies -943.506958 Eh
Sum of electronic and thermal Enthalpies -943.506014 Eh
Sum of electronic and thermal Free Energies -943.574401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5933 -0.5709 0.9287 1.2412

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2663 -123.5796 -135.6944 1.8507 10.7046 1.3051

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