GENERAL INFO

Title: 000219380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11BrO2
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: -550.814778843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1798 -2.4415 -0.9821 2.6377

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9506 -81.9916 -90.6054 0.4242 -4.2867 -2.7980

JOB |

Energies

Energy Value Units
SCF Done: -550.814773922 Eh
Zero-point correction 0.184055 Eh
Thermal correction to Energy 0.197819 Eh
Thermal correction to Enthalpy 0.198764 Eh
Thermal correction to Gibbs Free Energy 0.142998 Eh
Sum of electronic and zero-point Energies -550.630719 Eh
Sum of electronic and thermal Energies -550.616954 Eh
Sum of electronic and thermal Enthalpies -550.616010 Eh
Sum of electronic and thermal Free Energies -550.671776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0246 2.2846 0.8296 2.6377

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7886 -80.7740 -90.4907 0.6039 3.2819 -4.3409

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