GENERAL INFO

Title: 000227849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15BrO2
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: -477.081512250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0327 1.9790 1.4650 2.4625

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7828 -75.5553 -82.0407 9.3061 -4.2371 0.0051

JOB |

Energies

Energy Value Units
SCF Done: -477.081488327 Eh
Zero-point correction 0.217763 Eh
Thermal correction to Energy 0.231782 Eh
Thermal correction to Enthalpy 0.232726 Eh
Thermal correction to Gibbs Free Energy 0.173407 Eh
Sum of electronic and zero-point Energies -476.863725 Eh
Sum of electronic and thermal Energies -476.849706 Eh
Sum of electronic and thermal Enthalpies -476.848762 Eh
Sum of electronic and thermal Free Energies -476.908081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6516 -1.7214 -1.6359 2.4626

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7883 -69.4846 -82.4393 -7.2110 4.2994 0.8852

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