GENERAL INFO

Title: 000248024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9BrN2O
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: -507.681264491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4960 -2.5435 1.4094 3.8322

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6242 -70.6845 -81.8702 1.0730 -1.0933 -6.5567

JOB |

Energies

Energy Value Units
SCF Done: -507.681301036 Eh
Zero-point correction 0.157726 Eh
Thermal correction to Energy 0.169604 Eh
Thermal correction to Enthalpy 0.170548 Eh
Thermal correction to Gibbs Free Energy 0.119075 Eh
Sum of electronic and zero-point Energies -507.523576 Eh
Sum of electronic and thermal Energies -507.511697 Eh
Sum of electronic and thermal Enthalpies -507.510753 Eh
Sum of electronic and thermal Free Energies -507.562226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3582 1.8470 0.0053 3.8326

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0122 -67.1653 -84.8205 -3.9458 0.0099 0.0292

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