GENERAL INFO

Title: 000278291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5BrO4
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: -621.365266667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6300 -1.6496 0.0126 3.9872

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6145 -81.5357 -83.5899 6.1629 -0.3452 -0.3185

JOB |

Energies

Energy Value Units
SCF Done: -621.365240036 Eh
Zero-point correction 0.115875 Eh
Thermal correction to Energy 0.127308 Eh
Thermal correction to Enthalpy 0.128252 Eh
Thermal correction to Gibbs Free Energy 0.075467 Eh
Sum of electronic and zero-point Energies -621.249365 Eh
Sum of electronic and thermal Energies -621.237932 Eh
Sum of electronic and thermal Enthalpies -621.236988 Eh
Sum of electronic and thermal Free Energies -621.289773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9787 0.2619 0.0198 3.9873

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0670 -76.6221 -83.6157 4.5408 0.0030 -0.0058

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