GENERAL INFO

Title: 000230174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20Br2O3
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: -834.931047047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1202 -2.5891 0.5643 4.0936

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6538 -143.0026 -141.4823 7.2932 6.9540 -2.7787

JOB |

Energies

Energy Value Units
SCF Done: -834.930981988 Eh
Zero-point correction 0.318621 Eh
Thermal correction to Energy 0.341032 Eh
Thermal correction to Enthalpy 0.341976 Eh
Thermal correction to Gibbs Free Energy 0.262169 Eh
Sum of electronic and zero-point Energies -834.612361 Eh
Sum of electronic and thermal Energies -834.589950 Eh
Sum of electronic and thermal Enthalpies -834.589006 Eh
Sum of electronic and thermal Free Energies -834.668813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5346 2.0173 -0.4408 4.0936

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8589 -136.2950 -139.5656 -4.1434 -11.6060 -0.8442

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