GENERAL INFO

Title: 000242827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7BrFNO
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: -551.610485008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1944 -3.6771 0.0084 3.8662

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5954 -85.9916 -80.6751 -2.5642 0.0033 0.0141

JOB |

Energies

Energy Value Units
SCF Done: -551.610452434 Eh
Zero-point correction 0.133727 Eh
Thermal correction to Energy 0.144526 Eh
Thermal correction to Enthalpy 0.145471 Eh
Thermal correction to Gibbs Free Energy 0.095514 Eh
Sum of electronic and zero-point Energies -551.476725 Eh
Sum of electronic and thermal Energies -551.465926 Eh
Sum of electronic and thermal Enthalpies -551.464982 Eh
Sum of electronic and thermal Free Energies -551.514938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7294 2.7377 0.0000 3.8659

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2252 -82.3140 -80.6751 -3.6927 0.0001 -0.0001

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