GENERAL INFO

Title: 000272386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171294
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: -710.834770065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0657 -2.7292 -0.0003 4.1045

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7796 -123.3667 -128.1912 -16.0044 -0.0035 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -710.834848919 Eh
Zero-point correction 0.181076 Eh
Thermal correction to Energy 0.196166 Eh
Thermal correction to Enthalpy 0.197110 Eh
Thermal correction to Gibbs Free Energy 0.137358 Eh
Sum of electronic and zero-point Energies -710.653773 Eh
Sum of electronic and thermal Energies -710.638683 Eh
Sum of electronic and thermal Enthalpies -710.637739 Eh
Sum of electronic and thermal Free Energies -710.697491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4673 -2.1962 0.0003 4.1043

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5036 -116.8778 -128.1939 20.2122 -0.0028 -0.0031

Report data Creative Commons License
This HTML file Creative Commons License