GENERAL INFO

Title: 000134229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Br 1 N 2 O 1
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: -507.722773403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8253 2.9896 0.5655 3.5482

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7832 -84.5890 -80.6235 -14.4138 0.6586 -1.2306

JOB |

Energies

Energy Value Units
SCF Done: -507.722797851 Eh
Zero-point correction 0.159672 Eh
Thermal correction to Energy 0.171148 Eh
Thermal correction to Enthalpy 0.172092 Eh
Thermal correction to Gibbs Free Energy 0.118683 Eh
Sum of electronic and zero-point Energies -507.563125 Eh
Sum of electronic and thermal Energies -507.551650 Eh
Sum of electronic and thermal Enthalpies -507.550706 Eh
Sum of electronic and thermal Free Energies -507.604115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4769 -2.4753 -0.5733 3.5483

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1495 -78.9770 -80.7847 17.1550 0.6834 -1.4419

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