GENERAL INFO

Title: 000052709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 F 3 N 1 O 2
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: -1047.79360627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9353 -2.4384 -0.8837 2.7571

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0615 -114.9328 -122.6908 19.5595 -17.2063 1.8233

JOB |

Energies

Energy Value Units
SCF Done: -1047.79362668 Eh
Zero-point correction 0.298113 Eh
Thermal correction to Energy 0.318750 Eh
Thermal correction to Enthalpy 0.319694 Eh
Thermal correction to Gibbs Free Energy 0.243606 Eh
Sum of electronic and zero-point Energies -1047.495513 Eh
Sum of electronic and thermal Energies -1047.474877 Eh
Sum of electronic and thermal Enthalpies -1047.473932 Eh
Sum of electronic and thermal Free Energies -1047.550021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9256 2.2172 1.3525 2.7571

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9536 -115.6228 -121.4579 -22.6316 12.7091 2.5260

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