GENERAL INFO

Title: 000045472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 1 Br 9 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: -652.711869293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6726 -0.4825 -0.0040 1.7408

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.9253 -208.4906 -203.0068 3.1389 0.0302 -0.0420

JOB |

Energies

Energy Value Units
SCF Done: -652.711874888 Eh
Zero-point correction 0.088808 Eh
Thermal correction to Energy 0.113394 Eh
Thermal correction to Enthalpy 0.114338 Eh
Thermal correction to Gibbs Free Energy 0.024175 Eh
Sum of electronic and zero-point Energies -652.623067 Eh
Sum of electronic and thermal Energies -652.598481 Eh
Sum of electronic and thermal Enthalpies -652.597536 Eh
Sum of electronic and thermal Free Energies -652.687700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6681 -0.0041 0.4975 1.7408

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.0043 -203.0065 -208.5032 0.0298 -3.0592 0.0415

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