GENERAL INFO

Title: 000271753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12Br2O2
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: -602.836208111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3785 -1.8703 1.3419 2.3328

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6413 -113.3638 -112.9181 5.7648 -2.4846 -2.4507

JOB |

Energies

Energy Value Units
SCF Done: -602.836189071 Eh
Zero-point correction 0.202638 Eh
Thermal correction to Energy 0.218379 Eh
Thermal correction to Enthalpy 0.219324 Eh
Thermal correction to Gibbs Free Energy 0.156940 Eh
Sum of electronic and zero-point Energies -602.633551 Eh
Sum of electronic and thermal Energies -602.617810 Eh
Sum of electronic and thermal Enthalpies -602.616866 Eh
Sum of electronic and thermal Free Energies -602.679250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0430 -0.6055 2.2527 2.3331

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1050 -114.0407 -108.6577 6.6752 -7.0095 -0.4391

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