GENERAL INFO

Title: 000032840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 Br 1 N 1 O 2
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: -720.278295426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4330 0.7891 -1.7424 1.9612

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1559 -107.2696 -112.7672 -4.7156 -10.3829 -3.1283

JOB |

Energies

Energy Value Units
SCF Done: -720.278291935 Eh
Zero-point correction 0.221869 Eh
Thermal correction to Energy 0.237163 Eh
Thermal correction to Enthalpy 0.238107 Eh
Thermal correction to Gibbs Free Energy 0.174843 Eh
Sum of electronic and zero-point Energies -720.056423 Eh
Sum of electronic and thermal Energies -720.041129 Eh
Sum of electronic and thermal Enthalpies -720.040185 Eh
Sum of electronic and thermal Free Energies -720.103449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4173 0.6861 1.7890 1.9610

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8422 -105.6888 -110.5735 9.0680 -9.1285 1.0679

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