GENERAL INFO

Title: 000238805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7Br2ClO2
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: -831.475449365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3754 -1.6760 2.4231 3.2515

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8792 -81.1184 -86.8876 8.2895 5.4173 -0.3045

JOB |

Energies

Energy Value Units
SCF Done: -831.475455449 Eh
Zero-point correction 0.115408 Eh
Thermal correction to Energy 0.127633 Eh
Thermal correction to Enthalpy 0.128577 Eh
Thermal correction to Gibbs Free Energy 0.070574 Eh
Sum of electronic and zero-point Energies -831.360047 Eh
Sum of electronic and thermal Energies -831.347822 Eh
Sum of electronic and thermal Enthalpies -831.346878 Eh
Sum of electronic and thermal Free Energies -831.404882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4805 -2.5908 -1.2927 3.2520

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7289 -79.9858 -85.4076 -3.5667 9.4599 -1.6350

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