GENERAL INFO

Title: 000259863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9Br2NO3
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: -844.988657259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6592 -2.0119 2.0588 8.1823

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4385 -136.2048 -133.8000 7.5763 2.2852 1.1364

JOB |

Energies

Energy Value Units
SCF Done: -844.988636715 Eh
Zero-point correction 0.193730 Eh
Thermal correction to Energy 0.212777 Eh
Thermal correction to Enthalpy 0.213721 Eh
Thermal correction to Gibbs Free Energy 0.141604 Eh
Sum of electronic and zero-point Energies -844.794907 Eh
Sum of electronic and thermal Energies -844.775860 Eh
Sum of electronic and thermal Enthalpies -844.774916 Eh
Sum of electronic and thermal Free Energies -844.847033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6227 -2.6009 -1.4411 8.1821

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1129 -135.3658 -133.4907 -1.4494 6.2406 0.3678

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