GENERAL INFO

Title: 000292404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H5BrF3NO
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: -597.706737407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7003 -0.0964 0.5072 3.7362

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9404 -70.7713 -67.0081 7.7647 3.5495 -2.6767

JOB |

Energies

Energy Value Units
SCF Done: -597.706713710 Eh
Zero-point correction 0.095226 Eh
Thermal correction to Energy 0.105939 Eh
Thermal correction to Enthalpy 0.106883 Eh
Thermal correction to Gibbs Free Energy 0.054462 Eh
Sum of electronic and zero-point Energies -597.611488 Eh
Sum of electronic and thermal Energies -597.600775 Eh
Sum of electronic and thermal Enthalpies -597.599831 Eh
Sum of electronic and thermal Free Energies -597.652252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4865 0.9619 -0.9372 3.7362

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4141 -67.7056 -65.7882 -7.7445 -1.3317 -0.4227

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