GENERAL INFO

Title: 000206306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13F3N4O
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: -1095.69091419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9193 1.4550 0.7840 3.3546

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6645 -116.0129 -117.6959 -3.0206 1.4638 3.4869

JOB |

Energies

Energy Value Units
SCF Done: -1095.69091661 Eh
Zero-point correction 0.249875 Eh
Thermal correction to Energy 0.269721 Eh
Thermal correction to Enthalpy 0.270665 Eh
Thermal correction to Gibbs Free Energy 0.196449 Eh
Sum of electronic and zero-point Energies -1095.441042 Eh
Sum of electronic and thermal Energies -1095.421195 Eh
Sum of electronic and thermal Enthalpies -1095.420251 Eh
Sum of electronic and thermal Free Energies -1095.494468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8689 -1.6587 0.5268 3.3555

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8859 -114.8897 -118.6176 -2.5786 -1.7723 -2.9940

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