GENERAL INFO

Title: 000258813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9BrN2O
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: -583.860467261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9376 5.7988 3.5987 7.0944

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6057 -83.8815 -90.9760 2.9197 5.5021 -1.2755

JOB |

Energies

Energy Value Units
SCF Done: -583.860478616 Eh
Zero-point correction 0.171937 Eh
Thermal correction to Energy 0.184503 Eh
Thermal correction to Enthalpy 0.185447 Eh
Thermal correction to Gibbs Free Energy 0.130193 Eh
Sum of electronic and zero-point Energies -583.688541 Eh
Sum of electronic and thermal Energies -583.675976 Eh
Sum of electronic and thermal Enthalpies -583.675031 Eh
Sum of electronic and thermal Free Energies -583.730285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8350 6.7382 2.0573 7.0946

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5539 -85.0263 -88.5527 16.8478 2.9735 -0.7600

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