GENERAL INFO

Title: 000222211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22Br2O4
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: -835.219807967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5641 0.7789 -1.6363 3.9983

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1520 -122.5149 -135.1031 13.5815 -10.7120 5.6052

JOB |

Energies

Energy Value Units
SCF Done: -835.219809573 Eh
Zero-point correction 0.333726 Eh
Thermal correction to Energy 0.357711 Eh
Thermal correction to Enthalpy 0.358656 Eh
Thermal correction to Gibbs Free Energy 0.273443 Eh
Sum of electronic and zero-point Energies -834.886083 Eh
Sum of electronic and thermal Energies -834.862098 Eh
Sum of electronic and thermal Enthalpies -834.861154 Eh
Sum of electronic and thermal Free Energies -834.946367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4847 1.1015 1.6220 3.9984

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2312 -123.5859 -131.6607 -16.3818 -8.0876 -5.9351

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