GENERAL INFO

Title: 000289785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7BrN2O4
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: -731.879107063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7222 -0.6432 0.9644 1.3657

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9164 -93.5083 -97.1781 -10.0639 5.8533 -2.6291

JOB |

Energies

Energy Value Units
SCF Done: -731.879123267 Eh
Zero-point correction 0.146304 Eh
Thermal correction to Energy 0.160992 Eh
Thermal correction to Enthalpy 0.161936 Eh
Thermal correction to Gibbs Free Energy 0.102359 Eh
Sum of electronic and zero-point Energies -731.732819 Eh
Sum of electronic and thermal Energies -731.718131 Eh
Sum of electronic and thermal Enthalpies -731.717187 Eh
Sum of electronic and thermal Free Energies -731.776764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8591 0.8886 -0.5812 1.3658

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1094 -94.6533 -98.3864 14.2246 -1.9834 -0.0790

Report data Creative Commons License
This HTML file Creative Commons License