GENERAL INFO

Title: 000259865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13Br2NO3
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: -923.491433619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0132 -2.4457 -1.6335 8.5359

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9681 -149.0931 -145.9551 -10.6418 0.9125 -0.1884

JOB |

Energies

Energy Value Units
SCF Done: -923.491419011 Eh
Zero-point correction 0.249648 Eh
Thermal correction to Energy 0.271449 Eh
Thermal correction to Enthalpy 0.272393 Eh
Thermal correction to Gibbs Free Energy 0.193043 Eh
Sum of electronic and zero-point Energies -923.241771 Eh
Sum of electronic and thermal Energies -923.219970 Eh
Sum of electronic and thermal Enthalpies -923.219026 Eh
Sum of electronic and thermal Free Energies -923.298376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9686 -2.7228 1.3951 8.5358

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0840 -147.8093 -145.8623 4.3958 3.9250 -0.7958

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