GENERAL INFO

Title: 000280498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9BrN2O
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: -698.056199900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7120 -2.3096 -0.0028 7.0983

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6378 -112.6626 -113.7695 1.2950 0.0289 0.0075

JOB |

Energies

Energy Value Units
SCF Done: -698.056207971 Eh
Zero-point correction 0.190672 Eh
Thermal correction to Energy 0.204374 Eh
Thermal correction to Enthalpy 0.205318 Eh
Thermal correction to Gibbs Free Energy 0.149584 Eh
Sum of electronic and zero-point Energies -697.865536 Eh
Sum of electronic and thermal Energies -697.851834 Eh
Sum of electronic and thermal Enthalpies -697.850890 Eh
Sum of electronic and thermal Free Energies -697.906624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7136 -4.2122 -0.0027 7.0984

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5734 -111.0931 -113.7702 13.1642 0.0272 0.0147

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