GENERAL INFO

Title: 000242555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H10BrNO3
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: -1098.68912893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1547 3.5146 1.0257 6.3226

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7479 -161.3880 -161.7501 -16.8387 -4.0398 4.5681

JOB |

Energies

Energy Value Units
SCF Done: -1098.68913131 Eh
Zero-point correction 0.249437 Eh
Thermal correction to Energy 0.269309 Eh
Thermal correction to Enthalpy 0.270253 Eh
Thermal correction to Gibbs Free Energy 0.198868 Eh
Sum of electronic and zero-point Energies -1098.439695 Eh
Sum of electronic and thermal Energies -1098.419822 Eh
Sum of electronic and thermal Enthalpies -1098.418878 Eh
Sum of electronic and thermal Free Energies -1098.490264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2551 3.3896 0.9324 6.3226

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2889 -159.9992 -161.7239 -13.9085 -3.0216 4.9807

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