GENERAL INFO

Title: 000281568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7Br2ClN2O
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: -1170.21387053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3636 -2.6923 0.0004 6.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6220 -135.3017 -139.6247 -11.5670 0.0033 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1170.21386216 Eh
Zero-point correction 0.171160 Eh
Thermal correction to Energy 0.187640 Eh
Thermal correction to Enthalpy 0.188584 Eh
Thermal correction to Gibbs Free Energy 0.125166 Eh
Sum of electronic and zero-point Energies -1170.042703 Eh
Sum of electronic and thermal Energies -1170.026222 Eh
Sum of electronic and thermal Enthalpies -1170.025278 Eh
Sum of electronic and thermal Free Energies -1170.088696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4193 -2.5786 0.0004 6.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3894 -135.0846 -139.6246 -14.0188 0.0029 0.0007

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