GENERAL INFO

Title: 000219177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H10F16O4
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: -2587.65915855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6676 4.4204 -3.0224 7.1036

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.3072 -195.8405 -227.5040 15.8185 -7.3688 -6.0192

JOB |

Energies

Energy Value Units
SCF Done: -2587.65909534 Eh
Zero-point correction 0.272105 Eh
Thermal correction to Energy 0.309318 Eh
Thermal correction to Enthalpy 0.310263 Eh
Thermal correction to Gibbs Free Energy 0.194798 Eh
Sum of electronic and zero-point Energies -2587.386991 Eh
Sum of electronic and thermal Energies -2587.349777 Eh
Sum of electronic and thermal Enthalpies -2587.348833 Eh
Sum of electronic and thermal Free Energies -2587.464297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7007 5.5821 -2.3713 7.1048

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.9891 -191.5684 -228.2179 2.5726 -5.7032 -2.9089

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