GENERAL INFO

Title: 000254999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H7BrF3NO2
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: -1092.67345341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1419 5.5902 0.0001 7.5954

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0273 -138.7575 -136.7722 -1.9966 -0.0037 0.0049

JOB |

Energies

Energy Value Units
SCF Done: -1092.67348492 Eh
Zero-point correction 0.185635 Eh
Thermal correction to Energy 0.203952 Eh
Thermal correction to Enthalpy 0.204896 Eh
Thermal correction to Gibbs Free Energy 0.135863 Eh
Sum of electronic and zero-point Energies -1092.487850 Eh
Sum of electronic and thermal Energies -1092.469533 Eh
Sum of electronic and thermal Enthalpies -1092.468589 Eh
Sum of electronic and thermal Free Energies -1092.537622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7130 5.9564 -0.0001 7.5955

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1854 -144.5563 -136.7730 0.1721 -0.0042 -0.0042

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