GENERAL INFO

Title: 000266502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23BrO2
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: -862.416130611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6213 1.9234 0.5785 2.5812

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8916 -133.3466 -133.8884 -3.9169 -3.6942 0.4324

JOB |

Energies

Energy Value Units
SCF Done: -862.415971759 Eh
Zero-point correction 0.369148 Eh
Thermal correction to Energy 0.388715 Eh
Thermal correction to Enthalpy 0.389659 Eh
Thermal correction to Gibbs Free Energy 0.321524 Eh
Sum of electronic and zero-point Energies -862.046824 Eh
Sum of electronic and thermal Energies -862.027257 Eh
Sum of electronic and thermal Enthalpies -862.026313 Eh
Sum of electronic and thermal Free Energies -862.094447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3604 -2.1574 -0.3998 2.5817

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9065 -133.5179 -134.0277 3.1727 3.6108 0.6405

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