GENERAL INFO

Title: 000277417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6F15NO2
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: -2085.44689661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3512 0.4780 0.5131 3.4238

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5125 -159.9767 -162.5285 -1.1206 -0.9893 4.9377

JOB |

Energies

Energy Value Units
SCF Done: -2085.44689925 Eh
Zero-point correction 0.174379 Eh
Thermal correction to Energy 0.203339 Eh
Thermal correction to Enthalpy 0.204284 Eh
Thermal correction to Gibbs Free Energy 0.112839 Eh
Sum of electronic and zero-point Energies -2085.272520 Eh
Sum of electronic and thermal Energies -2085.243560 Eh
Sum of electronic and thermal Enthalpies -2085.242616 Eh
Sum of electronic and thermal Free Energies -2085.334060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3472 0.5107 0.5076 3.4238

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9745 -159.8615 -162.6772 -0.9528 -0.9740 4.8823

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