GENERAL INFO

Title: 000179974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 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: -518.308588677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5853 2.9167 0.2089 3.3263

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8090 -91.2265 -87.3999 -10.8593 -2.2047 0.0113

JOB |

Energies

Energy Value Units
SCF Done: -518.308592795 Eh
Zero-point correction 0.117584 Eh
Thermal correction to Energy 0.130653 Eh
Thermal correction to Enthalpy 0.131598 Eh
Thermal correction to Gibbs Free Energy 0.074922 Eh
Sum of electronic and zero-point Energies -518.191008 Eh
Sum of electronic and thermal Energies -518.177939 Eh
Sum of electronic and thermal Enthalpies -518.176995 Eh
Sum of electronic and thermal Free Energies -518.233671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5614 3.2783 0.0096 3.3260

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0453 -92.7175 -87.5364 -2.7262 0.0337 0.0504

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