GENERAL INFO

Title: 000028291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 Br 2 O 4
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: -679.356638247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0081 1.4044 -0.0091 1.4044

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1405 -112.6559 -110.9304 -0.0152 5.2830 0.0926

JOB |

Energies

Energy Value Units
SCF Done: -679.356658300 Eh
Zero-point correction 0.242604 Eh
Thermal correction to Energy 0.261088 Eh
Thermal correction to Enthalpy 0.262032 Eh
Thermal correction to Gibbs Free Energy 0.194619 Eh
Sum of electronic and zero-point Energies -679.114055 Eh
Sum of electronic and thermal Energies -679.095570 Eh
Sum of electronic and thermal Enthalpies -679.094626 Eh
Sum of electronic and thermal Free Energies -679.162040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 1.4044 0.0024 1.4044

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4186 -110.6668 -109.6462 -0.0190 4.8396 -0.0194

Report data Creative Commons License
This HTML file Creative Commons License