GENERAL INFO

Title: 000102170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 F 16 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: -2245.84020591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3757 1.6668 3.4001 5.0729

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4062 -175.4547 -180.8842 -9.2652 -3.6902 2.9097

JOB |

Energies

Energy Value Units
SCF Done: -2245.84020409 Eh
Zero-point correction 0.209318 Eh
Thermal correction to Energy 0.241429 Eh
Thermal correction to Enthalpy 0.242373 Eh
Thermal correction to Gibbs Free Energy 0.143219 Eh
Sum of electronic and zero-point Energies -2245.630886 Eh
Sum of electronic and thermal Energies -2245.598775 Eh
Sum of electronic and thermal Enthalpies -2245.597831 Eh
Sum of electronic and thermal Free Energies -2245.696985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3582 1.7851 3.3575 5.0732

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9850 -175.0069 -180.8195 -9.6737 -3.8741 2.9238

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