GENERAL INFO

Title: 000225820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15BrO3
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: -552.207472448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0312 -1.7292 -0.5225 3.5287

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7387 -79.8130 -88.1600 8.0178 7.2310 2.9305

JOB |

Energies

Energy Value Units
SCF Done: -552.207402466 Eh
Zero-point correction 0.221012 Eh
Thermal correction to Energy 0.236405 Eh
Thermal correction to Enthalpy 0.237349 Eh
Thermal correction to Gibbs Free Energy 0.174935 Eh
Sum of electronic and zero-point Energies -551.986391 Eh
Sum of electronic and thermal Energies -551.970998 Eh
Sum of electronic and thermal Enthalpies -551.970054 Eh
Sum of electronic and thermal Free Energies -552.032468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1780 1.4146 -0.5918 3.5286

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6794 -79.6302 -85.7405 5.2544 -7.9611 -5.3989

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