GENERAL INFO

Title: 000136636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 6 F 3 N 1 Si 1
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: -723.131457108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3892 -0.0092 -0.2058 4.3941

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2166 -47.9380 -51.2246 -0.0405 0.7478 0.1458

JOB |

Energies

Energy Value Units
SCF Done: -723.131454834 Eh
Zero-point correction 0.089689 Eh
Thermal correction to Energy 0.098974 Eh
Thermal correction to Enthalpy 0.099918 Eh
Thermal correction to Gibbs Free Energy 0.054775 Eh
Sum of electronic and zero-point Energies -723.041766 Eh
Sum of electronic and thermal Energies -723.032481 Eh
Sum of electronic and thermal Enthalpies -723.031537 Eh
Sum of electronic and thermal Free Energies -723.076680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3917 0.0005 0.1450 4.3941

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4860 -47.9315 -51.2494 0.0056 -0.7250 -0.0020

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