GENERAL INFO

Title: 000277806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6Br2O2
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: -370.904650181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7683 -1.7753 -1.1864 2.2693

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6679 -77.7509 -70.8558 -5.0687 0.9538 0.4681

JOB |

Energies

Energy Value Units
SCF Done: -370.904661432 Eh
Zero-point correction 0.102493 Eh
Thermal correction to Energy 0.112759 Eh
Thermal correction to Enthalpy 0.113703 Eh
Thermal correction to Gibbs Free Energy 0.062497 Eh
Sum of electronic and zero-point Energies -370.802168 Eh
Sum of electronic and thermal Energies -370.791903 Eh
Sum of electronic and thermal Enthalpies -370.790959 Eh
Sum of electronic and thermal Free Energies -370.842164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1540 1.8396 1.3194 2.2691

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2800 -70.2296 -70.5550 7.4991 0.8575 0.3773

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