GENERAL INFO

Title: 000122085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 F 3 N 1 O 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: -1071.73688537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1762 2.8386 3.1342 5.2885

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9768 -94.5929 -101.7933 -1.6010 -4.5559 0.6006

JOB |

Energies

Energy Value Units
SCF Done: -1071.73693708 Eh
Zero-point correction 0.261191 Eh
Thermal correction to Energy 0.281227 Eh
Thermal correction to Enthalpy 0.282171 Eh
Thermal correction to Gibbs Free Energy 0.211505 Eh
Sum of electronic and zero-point Energies -1071.475746 Eh
Sum of electronic and thermal Energies -1071.455710 Eh
Sum of electronic and thermal Enthalpies -1071.454766 Eh
Sum of electronic and thermal Free Energies -1071.525432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3468 2.7855 2.9999 5.2877

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1871 -96.1912 -100.3122 -2.1758 -4.0343 0.5067

Report data Creative Commons License
This HTML file Creative Commons License