GENERAL INFO

Title: 000137469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 10 F 12 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: -2038.37088153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6782 0.0621 2.7289 3.8241

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.0710 -187.3214 -171.6941 5.3419 0.5902 -8.4854

JOB |

Energies

Energy Value Units
SCF Done: -2038.37086699 Eh
Zero-point correction 0.252414 Eh
Thermal correction to Energy 0.282076 Eh
Thermal correction to Enthalpy 0.283020 Eh
Thermal correction to Gibbs Free Energy 0.188291 Eh
Sum of electronic and zero-point Energies -2038.118453 Eh
Sum of electronic and thermal Energies -2038.088791 Eh
Sum of electronic and thermal Enthalpies -2038.087847 Eh
Sum of electronic and thermal Free Energies -2038.182576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6641 0.7067 2.6498 3.8234

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.9527 -190.4216 -168.6184 5.7892 -0.6827 -4.2983

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