GENERAL INFO

Title: 000272400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8Br2N2O
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: -710.834790998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3997 -0.5513 -0.0029 6.4234

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8646 -119.0773 -128.1735 -18.9041 0.0216 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -710.834823578 Eh
Zero-point correction 0.180717 Eh
Thermal correction to Energy 0.195904 Eh
Thermal correction to Enthalpy 0.196849 Eh
Thermal correction to Gibbs Free Energy 0.136587 Eh
Sum of electronic and zero-point Energies -710.654106 Eh
Sum of electronic and thermal Energies -710.638919 Eh
Sum of electronic and thermal Enthalpies -710.637975 Eh
Sum of electronic and thermal Free Energies -710.698237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4230 -0.0848 -0.0029 6.4235

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0990 -116.3995 -128.1751 -22.7186 0.0256 -0.0043

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