GENERAL INFO

Title: 000290939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13F3N2
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: -834.986908575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4407 -0.2978 -0.6642 5.4892

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1650 -85.3898 -97.5279 9.7065 -2.2784 0.3781

JOB |

Energies

Energy Value Units
SCF Done: -834.986920049 Eh
Zero-point correction 0.221459 Eh
Thermal correction to Energy 0.237748 Eh
Thermal correction to Enthalpy 0.238692 Eh
Thermal correction to Gibbs Free Energy 0.175245 Eh
Sum of electronic and zero-point Energies -834.765462 Eh
Sum of electronic and thermal Energies -834.749172 Eh
Sum of electronic and thermal Enthalpies -834.748228 Eh
Sum of electronic and thermal Free Energies -834.811675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4440 0.3719 0.5970 5.4892

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1314 -85.4464 -97.5315 -9.2115 3.0741 -0.3563

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