GENERAL INFO

Title: 000118274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 Br 5 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: -527.936389376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0185 -0.5102 -2.1304 2.1908

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4836 -144.0478 -140.8059 2.5426 3.4379 3.3270

JOB |

Energies

Energy Value Units
SCF Done: -527.936424562 Eh
Zero-point correction 0.163047 Eh
Thermal correction to Energy 0.181701 Eh
Thermal correction to Enthalpy 0.182645 Eh
Thermal correction to Gibbs Free Energy 0.110012 Eh
Sum of electronic and zero-point Energies -527.773378 Eh
Sum of electronic and thermal Energies -527.754724 Eh
Sum of electronic and thermal Enthalpies -527.753780 Eh
Sum of electronic and thermal Free Energies -527.826413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1096 0.5108 2.1275 2.1907

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8717 -143.7977 -140.2302 -2.5411 -3.1920 3.7276

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