GENERAL INFO

Title: 000207252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15F3N2O
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: -949.446859046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9298 0.7210 2.1888 6.3618

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1041 -105.9149 -102.2777 -13.3640 15.2616 3.0444

JOB |

Energies

Energy Value Units
SCF Done: -949.446840019 Eh
Zero-point correction 0.256152 Eh
Thermal correction to Energy 0.273567 Eh
Thermal correction to Enthalpy 0.274511 Eh
Thermal correction to Gibbs Free Energy 0.208175 Eh
Sum of electronic and zero-point Energies -949.190688 Eh
Sum of electronic and thermal Energies -949.173273 Eh
Sum of electronic and thermal Enthalpies -949.172329 Eh
Sum of electronic and thermal Free Energies -949.238665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0048 0.3347 2.0744 6.3618

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4819 -104.4797 -103.3791 -14.8447 14.4700 1.9857

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