GENERAL INFO

Title: 000261756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11Br2NO
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: -734.032104852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9524 -2.5075 0.0027 3.8735

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2021 -125.8287 -133.2006 5.4110 -0.0026 -0.0049

JOB |

Energies

Energy Value Units
SCF Done: -734.032029413 Eh
Zero-point correction 0.217753 Eh
Thermal correction to Energy 0.234145 Eh
Thermal correction to Enthalpy 0.235089 Eh
Thermal correction to Gibbs Free Energy 0.171244 Eh
Sum of electronic and zero-point Energies -733.814277 Eh
Sum of electronic and thermal Energies -733.797885 Eh
Sum of electronic and thermal Enthalpies -733.796940 Eh
Sum of electronic and thermal Free Energies -733.860785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3379 -1.9643 0.0002 3.8730

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6093 -124.9123 -133.2010 6.4883 0.0009 0.0007

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