GENERAL INFO

Title: 000147421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -562.817068334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1485 1.6229 0.7631 1.7995

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1197 -102.3606 -90.5828 -0.0816 0.3175 -3.4513

JOB |

Energies

Energy Value Units
SCF Done: -562.817072954 Eh
Zero-point correction 0.183190 Eh
Thermal correction to Energy 0.198036 Eh
Thermal correction to Enthalpy 0.198981 Eh
Thermal correction to Gibbs Free Energy 0.138343 Eh
Sum of electronic and zero-point Energies -562.633883 Eh
Sum of electronic and thermal Energies -562.619036 Eh
Sum of electronic and thermal Enthalpies -562.618092 Eh
Sum of electronic and thermal Free Energies -562.678730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1090 -1.6197 0.7759 1.7993

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1519 -104.7427 -90.6883 -0.1478 -0.2850 4.1738

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