GENERAL INFO

Title: 000278856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10F3N3O
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: -963.034110616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7547 3.5893 0.0612 4.5250

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5121 -92.5854 -105.8398 -25.1243 -0.4806 0.0449

JOB |

Energies

Energy Value Units
SCF Done: -963.034109219 Eh
Zero-point correction 0.199588 Eh
Thermal correction to Energy 0.216172 Eh
Thermal correction to Enthalpy 0.217116 Eh
Thermal correction to Gibbs Free Energy 0.154768 Eh
Sum of electronic and zero-point Energies -962.834521 Eh
Sum of electronic and thermal Energies -962.817937 Eh
Sum of electronic and thermal Enthalpies -962.816993 Eh
Sum of electronic and thermal Free Energies -962.879342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7391 3.6018 -0.0102 4.5250

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6929 -92.7381 -105.8375 -24.6631 0.0356 -0.0200

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