GENERAL INFO

Title: 000287765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15F3N4O4
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: -1474.34175826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6801 0.9041 0.0149 4.7666

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.3825 -175.2769 -156.4917 14.7818 -16.5321 -3.6909

JOB |

Energies

Energy Value Units
SCF Done: -1474.34167668 Eh
Zero-point correction 0.308843 Eh
Thermal correction to Energy 0.333017 Eh
Thermal correction to Enthalpy 0.333962 Eh
Thermal correction to Gibbs Free Energy 0.250878 Eh
Sum of electronic and zero-point Energies -1474.032833 Eh
Sum of electronic and thermal Energies -1474.008659 Eh
Sum of electronic and thermal Enthalpies -1474.007715 Eh
Sum of electronic and thermal Free Energies -1474.090799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6395 1.0751 0.1882 4.7661

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.1476 -170.9073 -159.2336 14.7952 -10.1954 -8.4785

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