GENERAL INFO

Title: 000045072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28390
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: -560.469334186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0347 -2.4051 1.8271 3.1927

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5292 -86.0515 -96.1755 -1.0496 -4.4771 -3.3174

JOB |

Energies

Energy Value Units
SCF Done: -560.469335631 Eh
Zero-point correction 0.138241 Eh
Thermal correction to Energy 0.152117 Eh
Thermal correction to Enthalpy 0.153062 Eh
Thermal correction to Gibbs Free Energy 0.092924 Eh
Sum of electronic and zero-point Energies -560.331095 Eh
Sum of electronic and thermal Energies -560.317218 Eh
Sum of electronic and thermal Enthalpies -560.316274 Eh
Sum of electronic and thermal Free Energies -560.376411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1710 2.3004 -1.8790 3.1928

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6382 -82.9274 -95.8189 -1.7229 6.7669 -3.4759

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