GENERAL INFO

Title: 000242403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9BrO4
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: -699.915516076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9287 1.5819 -0.5918 1.9275

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3690 -82.4654 -104.0157 0.4401 10.5314 -3.7182

JOB |

Energies

Energy Value Units
SCF Done: -699.915543871 Eh
Zero-point correction 0.170383 Eh
Thermal correction to Energy 0.185276 Eh
Thermal correction to Enthalpy 0.186221 Eh
Thermal correction to Gibbs Free Energy 0.125717 Eh
Sum of electronic and zero-point Energies -699.745161 Eh
Sum of electronic and thermal Energies -699.730267 Eh
Sum of electronic and thermal Enthalpies -699.729323 Eh
Sum of electronic and thermal Free Energies -699.789827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9673 -1.6293 0.3529 1.9274

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9334 -81.7576 -99.0476 -1.8932 -12.0086 -2.9512

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