GENERAL INFO

Title: 000084248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 F 3 O 2
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: -799.815531599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5098 -2.6294 0.3921 3.6560

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0291 -81.4851 -92.0883 -1.7450 3.6886 -5.0272

JOB |

Energies

Energy Value Units
SCF Done: -799.815562372 Eh
Zero-point correction 0.206250 Eh
Thermal correction to Energy 0.222414 Eh
Thermal correction to Enthalpy 0.223358 Eh
Thermal correction to Gibbs Free Energy 0.159106 Eh
Sum of electronic and zero-point Energies -799.609312 Eh
Sum of electronic and thermal Energies -799.593148 Eh
Sum of electronic and thermal Enthalpies -799.592204 Eh
Sum of electronic and thermal Free Energies -799.656457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6670 -0.3317 -2.4791 3.6563

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9839 -93.3246 -79.5388 -3.2393 2.5366 -3.0922

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