GENERAL INFO

Title: 000287698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184665
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: -963.056017991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8684 -0.5118 0.0056 3.9021

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6784 -99.0600 -106.3454 -27.6338 0.0148 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -963.055999466 Eh
Zero-point correction 0.198452 Eh
Thermal correction to Energy 0.215155 Eh
Thermal correction to Enthalpy 0.216099 Eh
Thermal correction to Gibbs Free Energy 0.151304 Eh
Sum of electronic and zero-point Energies -962.857547 Eh
Sum of electronic and thermal Energies -962.840844 Eh
Sum of electronic and thermal Enthalpies -962.839900 Eh
Sum of electronic and thermal Free Energies -962.904695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8764 0.4468 -0.0062 3.9021

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2569 -99.9949 -106.3452 28.6374 -0.0001 -0.0034

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