GENERAL INFO

Title: 000287023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H7F15O2
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: -2107.44229529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4176 2.5366 -1.3131 4.4541

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6114 -168.2275 -168.9747 11.3706 -8.8154 -2.6622

JOB |

Energies

Energy Value Units
SCF Done: -2107.44228403 Eh
Zero-point correction 0.189545 Eh
Thermal correction to Energy 0.219688 Eh
Thermal correction to Enthalpy 0.220632 Eh
Thermal correction to Gibbs Free Energy 0.124515 Eh
Sum of electronic and zero-point Energies -2107.252739 Eh
Sum of electronic and thermal Energies -2107.222596 Eh
Sum of electronic and thermal Enthalpies -2107.221652 Eh
Sum of electronic and thermal Free Energies -2107.317769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3811 -2.7201 1.0005 4.4533

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7424 -167.3717 -169.9526 -12.9518 7.0906 -2.2841

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