GENERAL INFO

Title: 000073765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 F 8 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: -1680.95435379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0025 0.1038 0.0018 0.1039

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.9194 -146.6709 -167.1558 0.2237 5.9937 -0.0320

JOB |

Energies

Energy Value Units
SCF Done: -1680.95435389 Eh
Zero-point correction 0.314165 Eh
Thermal correction to Energy 0.341980 Eh
Thermal correction to Enthalpy 0.342924 Eh
Thermal correction to Gibbs Free Energy 0.251329 Eh
Sum of electronic and zero-point Energies -1680.640189 Eh
Sum of electronic and thermal Energies -1680.612374 Eh
Sum of electronic and thermal Enthalpies -1680.611430 Eh
Sum of electronic and thermal Free Energies -1680.703025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0028 -0.1038 0.0019 0.1039

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.9210 -146.6816 -167.1547 -0.0340 -5.9874 -0.0054

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