GENERAL INFO

Title: 000242559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7Br2NO2
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: -730.572211426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4339 -2.8975 -0.8788 5.3691

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7401 -113.8603 -123.0811 0.0186 -1.4132 -5.0857

JOB |

Energies

Energy Value Units
SCF Done: -730.572202507 Eh
Zero-point correction 0.166043 Eh
Thermal correction to Energy 0.180995 Eh
Thermal correction to Enthalpy 0.181939 Eh
Thermal correction to Gibbs Free Energy 0.120819 Eh
Sum of electronic and zero-point Energies -730.406159 Eh
Sum of electronic and thermal Energies -730.391208 Eh
Sum of electronic and thermal Enthalpies -730.390264 Eh
Sum of electronic and thermal Free Energies -730.451384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4483 -2.9937 0.2654 5.3685

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1335 -112.6834 -121.0988 -0.2851 -2.0428 6.0733

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