GENERAL INFO

Title: 000288412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23Br2NO5
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: -1231.97378181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1752 -6.5068 -3.0631 7.1939

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2882 -194.0276 -171.5436 3.1788 3.5322 4.4894

JOB |

Energies

Energy Value Units
SCF Done: -1231.97378914 Eh
Zero-point correction 0.393758 Eh
Thermal correction to Energy 0.424057 Eh
Thermal correction to Enthalpy 0.425001 Eh
Thermal correction to Gibbs Free Energy 0.327943 Eh
Sum of electronic and zero-point Energies -1231.580031 Eh
Sum of electronic and thermal Energies -1231.549733 Eh
Sum of electronic and thermal Enthalpies -1231.548788 Eh
Sum of electronic and thermal Free Energies -1231.645846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1370 6.2426 -3.5723 7.1938

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2012 -187.8298 -174.2342 2.0020 -3.0477 -1.9392

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