GENERAL INFO

Title: 000259092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9F5O
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: -1112.09160451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5342 0.3505 1.0480 1.8908

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8127 -119.9518 -106.0279 2.0366 3.5293 -1.0371

JOB |

Energies

Energy Value Units
SCF Done: -1112.09159402 Eh
Zero-point correction 0.195686 Eh
Thermal correction to Energy 0.212969 Eh
Thermal correction to Enthalpy 0.213913 Eh
Thermal correction to Gibbs Free Energy 0.149532 Eh
Sum of electronic and zero-point Energies -1111.895908 Eh
Sum of electronic and thermal Energies -1111.878625 Eh
Sum of electronic and thermal Enthalpies -1111.877681 Eh
Sum of electronic and thermal Free Energies -1111.942062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5509 -0.3683 1.0168 1.8907

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7860 -119.9778 -105.8985 2.0518 -3.0906 1.0558

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