GENERAL INFO

Title: 000034866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 Br 2 O 1
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: -336.187795824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0952 -0.0273 2.9419 4.2704

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6938 -72.6419 -77.6408 -0.0094 0.6102 0.0560

JOB |

Energies

Energy Value Units
SCF Done: -336.187798575 Eh
Zero-point correction 0.146091 Eh
Thermal correction to Energy 0.157952 Eh
Thermal correction to Enthalpy 0.158896 Eh
Thermal correction to Gibbs Free Energy 0.105062 Eh
Sum of electronic and zero-point Energies -336.041707 Eh
Sum of electronic and thermal Energies -336.029847 Eh
Sum of electronic and thermal Enthalpies -336.028903 Eh
Sum of electronic and thermal Free Energies -336.082736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8905 0.0032 -3.1438 4.2706

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7423 -72.6410 -78.1798 0.0059 -2.5752 0.0221

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