GENERAL INFO

Title: 000259915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6BrNO3
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: -791.736123366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4223 4.8946 -0.0015 6.5965

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5198 -109.0527 -112.6323 -0.9166 -0.0065 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -791.736136932 Eh
Zero-point correction 0.157435 Eh
Thermal correction to Energy 0.171447 Eh
Thermal correction to Enthalpy 0.172391 Eh
Thermal correction to Gibbs Free Energy 0.114684 Eh
Sum of electronic and zero-point Energies -791.578702 Eh
Sum of electronic and thermal Energies -791.564690 Eh
Sum of electronic and thermal Enthalpies -791.563746 Eh
Sum of electronic and thermal Free Energies -791.621453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3041 -4.9990 0.0015 6.5966

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4010 -108.5793 -112.6324 -4.7136 0.0074 0.0013

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