GENERAL INFO

Title: 000278045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7Br3N2O
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: -723.595012586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0379 -2.8496 0.5698 5.8160

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0704 -131.3773 -142.3656 -4.6935 1.8554 1.2871

JOB |

Energies

Energy Value Units
SCF Done: -723.594979800 Eh
Zero-point correction 0.170170 Eh
Thermal correction to Energy 0.186985 Eh
Thermal correction to Enthalpy 0.187929 Eh
Thermal correction to Gibbs Free Energy 0.122866 Eh
Sum of electronic and zero-point Energies -723.424810 Eh
Sum of electronic and thermal Energies -723.407995 Eh
Sum of electronic and thermal Enthalpies -723.407050 Eh
Sum of electronic and thermal Free Energies -723.472113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7997 3.1808 -0.8217 5.8163

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3191 -134.6312 -142.4427 7.0521 -2.3352 0.5802

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