GENERAL INFO

Title: 000286544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H4Br2N2O
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: -518.083981166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3346 3.7560 0.0008 3.9860

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2245 -96.2611 -94.7427 -3.3498 -0.0017 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -518.083999149 Eh
Zero-point correction 0.105300 Eh
Thermal correction to Energy 0.116261 Eh
Thermal correction to Enthalpy 0.117205 Eh
Thermal correction to Gibbs Free Energy 0.066090 Eh
Sum of electronic and zero-point Energies -517.978699 Eh
Sum of electronic and thermal Energies -517.967738 Eh
Sum of electronic and thermal Enthalpies -517.966794 Eh
Sum of electronic and thermal Free Energies -518.017909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4410 -3.7172 -0.0008 3.9867

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3515 -104.9334 -94.7426 0.1277 0.0004 -0.0032

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