GENERAL INFO

Title: 000297710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H5BrF3NO
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: -635.728305261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4663 4.0597 1.6296 4.6138

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1345 -69.3568 -72.7895 1.5873 -1.3654 0.5611

JOB |

Energies

Energy Value Units
SCF Done: -635.728322854 Eh
Zero-point correction 0.099413 Eh
Thermal correction to Energy 0.111194 Eh
Thermal correction to Enthalpy 0.112139 Eh
Thermal correction to Gibbs Free Energy 0.057482 Eh
Sum of electronic and zero-point Energies -635.628909 Eh
Sum of electronic and thermal Energies -635.617128 Eh
Sum of electronic and thermal Enthalpies -635.616184 Eh
Sum of electronic and thermal Free Energies -635.670841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9547 4.0119 -2.0679 4.6133

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4607 -67.8331 -72.7211 4.2150 -3.1979 -0.9691

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