GENERAL INFO

Title: 000282234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17Br2NO2
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: -698.536644987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0997 2.2272 1.7014 2.8045

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0992 -121.7873 -118.9636 -2.2862 -10.0615 -3.5592

JOB |

Energies

Energy Value Units
SCF Done: -698.536526133 Eh
Zero-point correction 0.273119 Eh
Thermal correction to Energy 0.290699 Eh
Thermal correction to Enthalpy 0.291643 Eh
Thermal correction to Gibbs Free Energy 0.225673 Eh
Sum of electronic and zero-point Energies -698.263407 Eh
Sum of electronic and thermal Energies -698.245827 Eh
Sum of electronic and thermal Enthalpies -698.244883 Eh
Sum of electronic and thermal Free Energies -698.310853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2347 -2.4394 -1.3609 2.8032

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9056 -122.6763 -116.6249 5.5391 9.8162 -4.1067

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