GENERAL INFO

Title: 000084997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 7 F 19 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: -2582.56480687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2371 -2.7363 0.3490 2.7686

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.8107 -193.6175 -193.7734 -7.2165 7.6774 6.3022

JOB |

Energies

Energy Value Units
SCF Done: -2582.56478800 Eh
Zero-point correction 0.212391 Eh
Thermal correction to Energy 0.247839 Eh
Thermal correction to Enthalpy 0.248783 Eh
Thermal correction to Gibbs Free Energy 0.142888 Eh
Sum of electronic and zero-point Energies -2582.352397 Eh
Sum of electronic and thermal Energies -2582.316949 Eh
Sum of electronic and thermal Enthalpies -2582.316005 Eh
Sum of electronic and thermal Free Energies -2582.421900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2270 2.3574 -0.7744 2.7681

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.8762 -197.6325 -194.8654 8.9182 -5.5467 8.5434

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