GENERAL INFO

Title: 000138853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 F 3 O 2 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: -816.784868603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3601 -1.1217 0.0001 4.5021

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0913 -58.6187 -52.1705 1.9492 -0.0030 -0.0102

JOB |

Energies

Energy Value Units
SCF Done: -816.784860873 Eh
Zero-point correction 0.049731 Eh
Thermal correction to Energy 0.058025 Eh
Thermal correction to Enthalpy 0.058969 Eh
Thermal correction to Gibbs Free Energy 0.015924 Eh
Sum of electronic and zero-point Energies -816.735130 Eh
Sum of electronic and thermal Energies -816.726836 Eh
Sum of electronic and thermal Enthalpies -816.725892 Eh
Sum of electronic and thermal Free Energies -816.768937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3964 -0.9714 -0.0005 4.5025

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0125 -58.8473 -52.1702 0.7469 -0.0013 -0.0004

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