GENERAL INFO

Title: 000277840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14Br2O6
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: -904.593853678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0851 3.6115 0.0491 4.7501

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9511 -136.1606 -130.8810 -16.9452 -6.3452 -3.6593

JOB |

Energies

Energy Value Units
SCF Done: -904.593821422 Eh
Zero-point correction 0.240014 Eh
Thermal correction to Energy 0.261634 Eh
Thermal correction to Enthalpy 0.262578 Eh
Thermal correction to Gibbs Free Energy 0.186067 Eh
Sum of electronic and zero-point Energies -904.353808 Eh
Sum of electronic and thermal Energies -904.332188 Eh
Sum of electronic and thermal Enthalpies -904.331244 Eh
Sum of electronic and thermal Free Energies -904.407754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1553 4.1041 -1.0331 4.7493

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8783 -131.5053 -129.9916 16.2831 0.0283 -1.1419

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