GENERAL INFO

Title: 000245949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12F3NO4
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: -1232.44791666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5351 -4.0955 2.1246 6.4694

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2030 -130.2899 -135.2292 -2.7325 -1.0790 14.0050

JOB |

Energies

Energy Value Units
SCF Done: -1232.44789153 Eh
Zero-point correction 0.244691 Eh
Thermal correction to Energy 0.265834 Eh
Thermal correction to Enthalpy 0.266779 Eh
Thermal correction to Gibbs Free Energy 0.190660 Eh
Sum of electronic and zero-point Energies -1232.203201 Eh
Sum of electronic and thermal Energies -1232.182057 Eh
Sum of electronic and thermal Enthalpies -1232.181113 Eh
Sum of electronic and thermal Free Energies -1232.257231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2141 -3.6624 -1.1210 6.4697

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9036 -144.7078 -126.7780 1.8311 -11.0245 -7.7027

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