GENERAL INFO

Title: 000007454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Br 2 O 1
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: -409.915403058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6199 2.5708 -0.0172 3.6706

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9336 -77.2201 -84.4854 -6.9270 0.0304 -0.1356

JOB |

Energies

Energy Value Units
SCF Done: -409.915402257 Eh
Zero-point correction 0.115641 Eh
Thermal correction to Energy 0.126316 Eh
Thermal correction to Enthalpy 0.127260 Eh
Thermal correction to Gibbs Free Energy 0.075608 Eh
Sum of electronic and zero-point Energies -409.799761 Eh
Sum of electronic and thermal Energies -409.789087 Eh
Sum of electronic and thermal Enthalpies -409.788142 Eh
Sum of electronic and thermal Free Energies -409.839794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5561 -2.6343 0.0051 3.6706

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2154 -78.5604 -84.4866 7.7172 -0.0109 -0.0794

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