GENERAL INFO

Title: 000096899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 Br 2 N 2 O 2
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: -590.742104501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5762 0.0004 -0.0005 4.5762

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4943 -115.1504 -93.1323 0.0012 -0.0021 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -590.742104501 Eh
Zero-point correction 0.058450 Eh
Thermal correction to Energy 0.071534 Eh
Thermal correction to Enthalpy 0.072479 Eh
Thermal correction to Gibbs Free Energy 0.015956 Eh
Sum of electronic and zero-point Energies -590.683654 Eh
Sum of electronic and thermal Energies -590.670570 Eh
Sum of electronic and thermal Enthalpies -590.669626 Eh
Sum of electronic and thermal Free Energies -590.726149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5762 0.0001 -0.0005 4.5762

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1848 -115.1504 -93.1323 -0.0001 0.0010 -0.0009

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