GENERAL INFO

Title: 000282604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6Br2ClNO
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: -1114.91117022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3795 -1.4318 -0.0014 1.9882

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1801 -124.8247 -132.2210 -15.2929 -0.0030 -0.0042

JOB |

Energies

Energy Value Units
SCF Done: -1114.91111324 Eh
Zero-point correction 0.154164 Eh
Thermal correction to Energy 0.169246 Eh
Thermal correction to Enthalpy 0.170190 Eh
Thermal correction to Gibbs Free Energy 0.109288 Eh
Sum of electronic and zero-point Energies -1114.756949 Eh
Sum of electronic and thermal Energies -1114.741868 Eh
Sum of electronic and thermal Enthalpies -1114.740923 Eh
Sum of electronic and thermal Free Energies -1114.801826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2899 -1.5132 0.0014 1.9883

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6709 -127.3279 -132.2209 16.7233 -0.0029 0.0045

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