GENERAL INFO

Title: 000242822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8Br2N2O2
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: -519.467042764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9440 -0.2649 -0.5653 3.9931

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0723 -88.4766 -90.2442 -3.2962 -8.0145 -6.1025

JOB |

Energies

Energy Value Units
SCF Done: -519.467111447 Eh
Zero-point correction 0.140414 Eh
Thermal correction to Energy 0.153323 Eh
Thermal correction to Enthalpy 0.154268 Eh
Thermal correction to Gibbs Free Energy 0.097747 Eh
Sum of electronic and zero-point Energies -519.326698 Eh
Sum of electronic and thermal Energies -519.313788 Eh
Sum of electronic and thermal Enthalpies -519.312844 Eh
Sum of electronic and thermal Free Energies -519.369364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3956 2.0761 0.3245 3.9932

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1304 -83.3790 -91.9714 -6.8140 8.6555 3.5738

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