GENERAL INFO

Title: 000212747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H15BrN2O3
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: -1194.39101252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4774 -2.0147 -0.1667 2.5039

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6156 -175.8838 -162.1740 -0.2842 -2.9934 12.7867

JOB |

Energies

Energy Value Units
SCF Done: -1194.39096923 Eh
Zero-point correction 0.314527 Eh
Thermal correction to Energy 0.337776 Eh
Thermal correction to Enthalpy 0.338720 Eh
Thermal correction to Gibbs Free Energy 0.258556 Eh
Sum of electronic and zero-point Energies -1194.076443 Eh
Sum of electronic and thermal Energies -1194.053193 Eh
Sum of electronic and thermal Enthalpies -1194.052249 Eh
Sum of electronic and thermal Free Energies -1194.132413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3054 1.2188 -1.7549 2.5038

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1362 -162.9433 -171.6491 -2.6371 -14.1887 -8.0688

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