GENERAL INFO

Title: 000221879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13BrO3
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: -551.018102621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3389 1.0969 -1.7290 3.9168

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9660 -81.8975 -87.6774 -1.9560 8.0707 5.9130

JOB |

Energies

Energy Value Units
SCF Done: -551.018078198 Eh
Zero-point correction 0.202043 Eh
Thermal correction to Energy 0.215404 Eh
Thermal correction to Enthalpy 0.216348 Eh
Thermal correction to Gibbs Free Energy 0.157245 Eh
Sum of electronic and zero-point Energies -550.816035 Eh
Sum of electronic and thermal Energies -550.802674 Eh
Sum of electronic and thermal Enthalpies -550.801730 Eh
Sum of electronic and thermal Free Energies -550.860833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7624 -2.6749 0.7421 3.9162

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8319 -86.4890 -79.4339 -11.5121 1.2107 3.5662

Report data Creative Commons License
This HTML file Creative Commons License