GENERAL INFO

Title: 000094358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 F 3 N 1 O 1 Si 2
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: -1323.05706134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9975 -3.7338 0.6576 3.9203

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7203 -111.7751 -105.0710 0.7968 -0.7983 1.4783

JOB |

Energies

Energy Value Units
SCF Done: -1323.05701674 Eh
Zero-point correction 0.248896 Eh
Thermal correction to Energy 0.271908 Eh
Thermal correction to Enthalpy 0.272852 Eh
Thermal correction to Gibbs Free Energy 0.193491 Eh
Sum of electronic and zero-point Energies -1322.808121 Eh
Sum of electronic and thermal Energies -1322.785109 Eh
Sum of electronic and thermal Enthalpies -1322.784165 Eh
Sum of electronic and thermal Free Energies -1322.863526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8346 -3.8318 -0.0029 3.9217

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9085 -112.3293 -104.8180 -1.3709 -0.0047 0.0191

Report data Creative Commons License
This HTML file Creative Commons License