GENERAL INFO

Title: 000099860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -560.467135144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8953 0.1800 -3.5294 3.6456

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3941 -97.1535 -86.3890 -7.8083 -2.3324 1.3401

JOB |

Energies

Energy Value Units
SCF Done: -560.467128606 Eh
Zero-point correction 0.138639 Eh
Thermal correction to Energy 0.152483 Eh
Thermal correction to Enthalpy 0.153427 Eh
Thermal correction to Gibbs Free Energy 0.093043 Eh
Sum of electronic and zero-point Energies -560.328490 Eh
Sum of electronic and thermal Energies -560.314646 Eh
Sum of electronic and thermal Enthalpies -560.313702 Eh
Sum of electronic and thermal Free Energies -560.374086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0997 0.0653 3.4747 3.6451

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8467 -91.1187 -83.6493 11.4697 0.0081 -3.4482

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