GENERAL INFO

Title: 000258751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8Br2N2O2
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: -785.849634871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1969 1.1794 -0.0010 3.4075

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9929 -121.1506 -130.6330 -11.7836 0.0031 -0.0083

JOB |

Energies

Energy Value Units
SCF Done: -785.849577414 Eh
Zero-point correction 0.182302 Eh
Thermal correction to Energy 0.197906 Eh
Thermal correction to Enthalpy 0.198850 Eh
Thermal correction to Gibbs Free Energy 0.136986 Eh
Sum of electronic and zero-point Energies -785.667276 Eh
Sum of electronic and thermal Energies -785.651671 Eh
Sum of electronic and thermal Enthalpies -785.650727 Eh
Sum of electronic and thermal Free Energies -785.712591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2978 0.8588 0.0010 3.4078

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1671 -122.3658 -130.6323 16.7836 0.0036 0.0088

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