GENERAL INFO

Title: 000284993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15F3N2O5
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: -1326.18529399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3147 4.9830 -5.4905 7.4212

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6456 -142.4385 -135.8385 -0.2718 12.7536 6.3337

JOB |

Energies

Energy Value Units
SCF Done: -1326.18529122 Eh
Zero-point correction 0.283067 Eh
Thermal correction to Energy 0.307553 Eh
Thermal correction to Enthalpy 0.308497 Eh
Thermal correction to Gibbs Free Energy 0.223258 Eh
Sum of electronic and zero-point Energies -1325.902224 Eh
Sum of electronic and thermal Energies -1325.877738 Eh
Sum of electronic and thermal Enthalpies -1325.876794 Eh
Sum of electronic and thermal Free Energies -1325.962033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3585 5.5561 4.9064 7.4210

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9958 -143.7619 -134.0668 1.5451 12.7773 -5.4542

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