GENERAL INFO

Title: 000248195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H2Br4N2O2
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: -618.768800007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6903 -1.1375 0.0003 1.3306

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5459 -136.1009 -124.7275 6.2770 -0.0013 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -618.768774668 Eh
Zero-point correction 0.086934 Eh
Thermal correction to Energy 0.103262 Eh
Thermal correction to Enthalpy 0.104206 Eh
Thermal correction to Gibbs Free Energy 0.038844 Eh
Sum of electronic and zero-point Energies -618.681840 Eh
Sum of electronic and thermal Energies -618.665513 Eh
Sum of electronic and thermal Enthalpies -618.664569 Eh
Sum of electronic and thermal Free Energies -618.729931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3252 -1.2898 -0.0003 1.3302

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4077 -138.8041 -124.7271 -1.1932 -0.0009 -0.0024

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