GENERAL INFO

Title: 000229776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16Br2O2
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: -529.118644219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7960 2.1580 -2.8838 4.5597

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6597 -99.5466 -101.2694 5.7948 -1.6741 1.0676

JOB |

Energies

Energy Value Units
SCF Done: -529.118609287 Eh
Zero-point correction 0.234424 Eh
Thermal correction to Energy 0.251398 Eh
Thermal correction to Enthalpy 0.252343 Eh
Thermal correction to Gibbs Free Energy 0.185760 Eh
Sum of electronic and zero-point Energies -528.884185 Eh
Sum of electronic and thermal Energies -528.867211 Eh
Sum of electronic and thermal Enthalpies -528.866267 Eh
Sum of electronic and thermal Free Energies -528.932849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1657 -1.6406 2.8427 4.5601

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2277 -97.2244 -100.7330 -2.6326 -1.0967 -0.7254

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