GENERAL INFO

Title: 000294123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10F12O4
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: -2112.55512562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 0.4847 0.0020 0.4848

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.8630 -181.8272 -188.4648 -0.0101 1.3045 0.0096

JOB |

Energies

Energy Value Units
SCF Done: -2112.55511975 Eh
Zero-point correction 0.248218 Eh
Thermal correction to Energy 0.278772 Eh
Thermal correction to Enthalpy 0.279716 Eh
Thermal correction to Gibbs Free Energy 0.181529 Eh
Sum of electronic and zero-point Energies -2112.306902 Eh
Sum of electronic and thermal Energies -2112.276348 Eh
Sum of electronic and thermal Enthalpies -2112.275404 Eh
Sum of electronic and thermal Free Energies -2112.373591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 -0.4848 0.0020 0.4848

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.8413 -181.9756 -188.4864 0.0032 -1.8443 -0.0090

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