GENERAL INFO

Title: 000239430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12Br2O3
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: -677.972441328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0468 3.3760 -0.2276 3.9546

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1143 -108.9356 -120.9588 10.0290 2.2297 0.4553

JOB |

Energies

Energy Value Units
SCF Done: -677.972415672 Eh
Zero-point correction 0.208361 Eh
Thermal correction to Energy 0.225233 Eh
Thermal correction to Enthalpy 0.226177 Eh
Thermal correction to Gibbs Free Energy 0.158254 Eh
Sum of electronic and zero-point Energies -677.764055 Eh
Sum of electronic and thermal Energies -677.747183 Eh
Sum of electronic and thermal Enthalpies -677.746239 Eh
Sum of electronic and thermal Free Energies -677.814161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8221 1.4036 -3.2172 3.9548

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8587 -120.0105 -110.2563 -2.5597 14.8566 -2.9000

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