GENERAL INFO

Title: 000271252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172198
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: -791.719910006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7528 4.3288 0.0454 8.0213

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0347 -107.3057 -114.4433 4.0146 0.2582 2.4368

JOB |

Energies

Energy Value Units
SCF Done: -791.719883311 Eh
Zero-point correction 0.157011 Eh
Thermal correction to Energy 0.171105 Eh
Thermal correction to Enthalpy 0.172050 Eh
Thermal correction to Gibbs Free Energy 0.114399 Eh
Sum of electronic and zero-point Energies -791.562873 Eh
Sum of electronic and thermal Energies -791.548778 Eh
Sum of electronic and thermal Enthalpies -791.547834 Eh
Sum of electronic and thermal Free Energies -791.605484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3153 3.2901 -0.0158 8.0211

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6370 -106.1165 -114.4901 9.8803 0.7245 2.3641

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