GENERAL INFO

Title: 000116007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 Br 2 O 2
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: -450.598028631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5303 -4.0548 -0.6040 4.3759

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6356 -90.1100 -88.3122 0.6034 1.0831 -2.9530

JOB |

Energies

Energy Value Units
SCF Done: -450.598018412 Eh
Zero-point correction 0.178945 Eh
Thermal correction to Energy 0.193373 Eh
Thermal correction to Enthalpy 0.194317 Eh
Thermal correction to Gibbs Free Energy 0.134869 Eh
Sum of electronic and zero-point Energies -450.419073 Eh
Sum of electronic and thermal Energies -450.404646 Eh
Sum of electronic and thermal Enthalpies -450.403701 Eh
Sum of electronic and thermal Free Energies -450.463149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5442 2.1139 -1.4550 4.3757

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0511 -82.9863 -90.2641 -2.6032 2.9742 0.7491

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