GENERAL INFO

Title: 000224095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8BrNO2
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: -717.794987386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5462 -2.6119 1.1114 7.1351

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5246 -101.4332 -108.7462 0.0512 -2.3915 5.1829

JOB |

Energies

Energy Value Units
SCF Done: -717.794987144 Eh
Zero-point correction 0.176373 Eh
Thermal correction to Energy 0.189718 Eh
Thermal correction to Enthalpy 0.190662 Eh
Thermal correction to Gibbs Free Energy 0.134402 Eh
Sum of electronic and zero-point Energies -717.618614 Eh
Sum of electronic and thermal Energies -717.605269 Eh
Sum of electronic and thermal Enthalpies -717.604325 Eh
Sum of electronic and thermal Free Energies -717.660585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1787 -3.4865 0.7551 7.1346

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6046 -99.1781 -106.7342 1.5021 -3.3253 4.9859

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