GENERAL INFO

Title: 000108999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 5 F 29 O 1
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: -3579.87423401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2287 -0.7137 0.8869 3.4235

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.6236 -266.8518 -265.7211 -4.8032 11.9975 -0.4433

JOB |

Energies

Energy Value Units
SCF Done: -3579.87421448 Eh
Zero-point correction 0.224344 Eh
Thermal correction to Energy 0.271580 Eh
Thermal correction to Enthalpy 0.272524 Eh
Thermal correction to Gibbs Free Energy 0.140241 Eh
Sum of electronic and zero-point Energies -3579.649870 Eh
Sum of electronic and thermal Energies -3579.602634 Eh
Sum of electronic and thermal Enthalpies -3579.601690 Eh
Sum of electronic and thermal Free Energies -3579.733974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1564 0.5847 -1.1898 3.4234

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.3138 -266.9679 -263.4820 3.0557 -16.0054 -0.5221

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