GENERAL INFO

Title: 000287426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16Br2O2
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: -567.127039681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8962 -0.6842 3.3454 3.5303

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8315 -111.2553 -101.9459 -0.0684 9.6315 -4.2738

JOB |

Energies

Energy Value Units
SCF Done: -567.127018730 Eh
Zero-point correction 0.246464 Eh
Thermal correction to Energy 0.260852 Eh
Thermal correction to Enthalpy 0.261796 Eh
Thermal correction to Gibbs Free Energy 0.204179 Eh
Sum of electronic and zero-point Energies -566.880555 Eh
Sum of electronic and thermal Energies -566.866166 Eh
Sum of electronic and thermal Enthalpies -566.865222 Eh
Sum of electronic and thermal Free Energies -566.922839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1727 1.6760 3.1015 3.5296

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8472 -102.0060 -93.6720 -5.1734 1.5063 -7.2487

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