GENERAL INFO

Title: 000274387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13F3N2O3
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: -1098.46849564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9060 -4.3492 3.5977 5.7166

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2133 -105.1306 -115.3768 -10.5626 4.8056 -7.0180

JOB |

Energies

Energy Value Units
SCF Done: -1098.46859282 Eh
Zero-point correction 0.239699 Eh
Thermal correction to Energy 0.259935 Eh
Thermal correction to Enthalpy 0.260879 Eh
Thermal correction to Gibbs Free Energy 0.186797 Eh
Sum of electronic and zero-point Energies -1098.228894 Eh
Sum of electronic and thermal Energies -1098.208658 Eh
Sum of electronic and thermal Enthalpies -1098.207714 Eh
Sum of electronic and thermal Free Energies -1098.281796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2654 -5.7105 0.0784 5.7172

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6262 -104.9273 -119.8339 -12.9605 -3.3156 -2.0725

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