GENERAL INFO

Title: 000269044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H11Br2NO3
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: -1112.58049353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6596 -1.3645 -1.1981 7.8719

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4747 -158.6740 -170.4414 -2.7575 2.9963 -5.8927

JOB |

Energies

Energy Value Units
SCF Done: -1112.58044537 Eh
Zero-point correction 0.259764 Eh
Thermal correction to Energy 0.282293 Eh
Thermal correction to Enthalpy 0.283237 Eh
Thermal correction to Gibbs Free Energy 0.203794 Eh
Sum of electronic and zero-point Energies -1112.320681 Eh
Sum of electronic and thermal Energies -1112.298153 Eh
Sum of electronic and thermal Enthalpies -1112.297209 Eh
Sum of electronic and thermal Free Energies -1112.376651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7811 0.3012 1.1539 7.8719

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5969 -158.1033 -171.3956 10.1717 -1.9499 -3.4414

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