GENERAL INFO

Title: 000076394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 10 F 6 O 8
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: -1928.79916808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0430 3.3896 0.0147 3.3899

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.0257 -173.8187 -173.8971 -0.7116 11.7483 0.1495

JOB |

Energies

Energy Value Units
SCF Done: -1928.79930070 Eh
Zero-point correction 0.264746 Eh
Thermal correction to Energy 0.295031 Eh
Thermal correction to Enthalpy 0.295976 Eh
Thermal correction to Gibbs Free Energy 0.200845 Eh
Sum of electronic and zero-point Energies -1928.534555 Eh
Sum of electronic and thermal Energies -1928.504269 Eh
Sum of electronic and thermal Enthalpies -1928.503325 Eh
Sum of electronic and thermal Free Energies -1928.598456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0020 -3.3905 0.0023 3.3905

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.5820 -173.6643 -176.3475 0.0063 -15.9674 0.0062

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