GENERAL INFO

Title: 000230186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22Br2O3
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: -874.182997308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4118 -3.9121 0.4061 4.1788

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4333 -151.4030 -147.2417 -3.7913 7.5134 -6.0926

JOB |

Energies

Energy Value Units
SCF Done: -874.182994476 Eh
Zero-point correction 0.346608 Eh
Thermal correction to Energy 0.370576 Eh
Thermal correction to Enthalpy 0.371520 Eh
Thermal correction to Gibbs Free Energy 0.287169 Eh
Sum of electronic and zero-point Energies -873.836387 Eh
Sum of electronic and thermal Energies -873.812418 Eh
Sum of electronic and thermal Enthalpies -873.811474 Eh
Sum of electronic and thermal Free Energies -873.895826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1655 -3.9971 -0.3575 4.1789

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9817 -144.2862 -145.4804 3.5156 8.7194 8.6718

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