GENERAL INFO

Title: 000262706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9BrO2
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: -511.523576326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3550 -0.5979 -2.0959 4.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8451 -72.1413 -81.2310 -18.0746 -4.6448 1.0173

JOB |

Energies

Energy Value Units
SCF Done: -511.523578535 Eh
Zero-point correction 0.157689 Eh
Thermal correction to Energy 0.169231 Eh
Thermal correction to Enthalpy 0.170175 Eh
Thermal correction to Gibbs Free Energy 0.117336 Eh
Sum of electronic and zero-point Energies -511.365889 Eh
Sum of electronic and thermal Energies -511.354348 Eh
Sum of electronic and thermal Enthalpies -511.353403 Eh
Sum of electronic and thermal Free Energies -511.406242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1689 1.0908 2.1850 4.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6771 -69.9341 -80.6555 15.8820 -1.7505 1.0900

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