GENERAL INFO

Title: 000269626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8BrNO3
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: -602.630078612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4916 3.2050 -0.6399 4.7825

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6797 -81.5996 -85.2121 -8.6829 1.8162 -0.6074

JOB |

Energies

Energy Value Units
SCF Done: -602.630028831 Eh
Zero-point correction 0.150152 Eh
Thermal correction to Energy 0.162521 Eh
Thermal correction to Enthalpy 0.163465 Eh
Thermal correction to Gibbs Free Energy 0.108219 Eh
Sum of electronic and zero-point Energies -602.479877 Eh
Sum of electronic and thermal Energies -602.467508 Eh
Sum of electronic and thermal Enthalpies -602.466563 Eh
Sum of electronic and thermal Free Energies -602.521809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6672 3.0700 0.0171 4.7826

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8920 -80.8921 -85.3012 11.7973 0.0169 0.0144

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