GENERAL INFO

Title: 000271418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H6Br4O2
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: -778.174209096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3628 3.6413 0.0015 3.6593

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4020 -165.0567 -151.2309 -0.0581 -0.0038 0.0072

JOB |

Energies

Energy Value Units
SCF Done: -778.174207801 Eh
Zero-point correction 0.161147 Eh
Thermal correction to Energy 0.179788 Eh
Thermal correction to Enthalpy 0.180732 Eh
Thermal correction to Gibbs Free Energy 0.109576 Eh
Sum of electronic and zero-point Energies -778.013060 Eh
Sum of electronic and thermal Energies -777.994420 Eh
Sum of electronic and thermal Enthalpies -777.993475 Eh
Sum of electronic and thermal Free Energies -778.064632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3864 -3.6388 0.0000 3.6593

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1812 -167.5963 -151.2309 5.5070 0.0029 0.0129

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