GENERAL INFO

Title: 000210618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9Br2NO2
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: -617.689161724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7270 2.1236 1.4551 3.7501

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3035 -97.2903 -107.2769 -7.9450 -3.8864 -1.5661

JOB |

Energies

Energy Value Units
SCF Done: -617.689139632 Eh
Zero-point correction 0.170297 Eh
Thermal correction to Energy 0.184767 Eh
Thermal correction to Enthalpy 0.185711 Eh
Thermal correction to Gibbs Free Energy 0.127454 Eh
Sum of electronic and zero-point Energies -617.518842 Eh
Sum of electronic and thermal Energies -617.504373 Eh
Sum of electronic and thermal Enthalpies -617.503428 Eh
Sum of electronic and thermal Free Energies -617.561686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1013 -0.9423 1.8859 3.7500

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0413 -94.5240 -107.8200 3.6885 6.9221 -2.7604

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