GENERAL INFO

Title: 000294200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10F6O2
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: -1249.51473137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3922 -1.8231 -0.5746 3.8937

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1420 -127.0151 -119.2789 3.4733 2.5039 2.3351

JOB |

Energies

Energy Value Units
SCF Done: -1249.51474333 Eh
Zero-point correction 0.206136 Eh
Thermal correction to Energy 0.226150 Eh
Thermal correction to Enthalpy 0.227094 Eh
Thermal correction to Gibbs Free Energy 0.154791 Eh
Sum of electronic and zero-point Energies -1249.308608 Eh
Sum of electronic and thermal Energies -1249.288593 Eh
Sum of electronic and thermal Enthalpies -1249.287649 Eh
Sum of electronic and thermal Free Energies -1249.359953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3799 -1.7580 -0.8050 3.8939

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8707 -127.5270 -118.8465 3.3581 3.2568 1.6078

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