GENERAL INFO

Title: 000294319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12F6N2O
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: -1284.98914822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5641 5.1000 1.4603 8.4398

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5617 -117.4662 -131.8419 2.1751 2.3034 3.1491

JOB |

Energies

Energy Value Units
SCF Done: -1284.98915518 Eh
Zero-point correction 0.236529 Eh
Thermal correction to Energy 0.256727 Eh
Thermal correction to Enthalpy 0.257671 Eh
Thermal correction to Gibbs Free Energy 0.186026 Eh
Sum of electronic and zero-point Energies -1284.752626 Eh
Sum of electronic and thermal Energies -1284.732429 Eh
Sum of electronic and thermal Enthalpies -1284.731484 Eh
Sum of electronic and thermal Free Energies -1284.803129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8350 4.3220 -2.4166 8.4402

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6914 -119.3413 -129.9124 -0.2856 1.7421 -5.8893

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