GENERAL INFO

Title: 000294095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14F6O5
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: -1515.37304975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4089 0.9851 0.6847 10.4778

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7739 -132.8260 -149.6171 4.2050 -4.9949 -1.2772

JOB |

Energies

Energy Value Units
SCF Done: -1515.37295106 Eh
Zero-point correction 0.266888 Eh
Thermal correction to Energy 0.292061 Eh
Thermal correction to Enthalpy 0.293006 Eh
Thermal correction to Gibbs Free Energy 0.208146 Eh
Sum of electronic and zero-point Energies -1515.106063 Eh
Sum of electronic and thermal Energies -1515.080890 Eh
Sum of electronic and thermal Enthalpies -1515.079946 Eh
Sum of electronic and thermal Free Energies -1515.164805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3196 0.1364 -1.8056 10.4773

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8869 -132.2301 -148.4698 -5.0760 -6.0444 -0.7189

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