GENERAL INFO

Title: 000262819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18F10O4
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: -1917.76234517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5914 -0.9122 -2.7662 3.3191

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.2574 -173.7620 -169.4841 -6.5778 7.9526 -6.9198

JOB |

Energies

Energy Value Units
SCF Done: -1917.76231723 Eh
Zero-point correction 0.330836 Eh
Thermal correction to Energy 0.362716 Eh
Thermal correction to Enthalpy 0.363660 Eh
Thermal correction to Gibbs Free Energy 0.260152 Eh
Sum of electronic and zero-point Energies -1917.431481 Eh
Sum of electronic and thermal Energies -1917.399602 Eh
Sum of electronic and thermal Enthalpies -1917.398657 Eh
Sum of electronic and thermal Free Energies -1917.502166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5036 2.9581 -0.0939 3.3197

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.7892 -172.8951 -169.9422 -5.2229 -9.9636 8.8927

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