GENERAL INFO

Title: 000067742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 F 10 O 3
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: -1451.29986698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0048 0.3834 -0.2766 0.4728

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9065 -109.9883 -105.5286 -0.5148 -0.6580 2.9749

JOB |

Energies

Energy Value Units
SCF Done: -1451.29986486 Eh
Zero-point correction 0.068470 Eh
Thermal correction to Energy 0.087230 Eh
Thermal correction to Enthalpy 0.088174 Eh
Thermal correction to Gibbs Free Energy 0.017214 Eh
Sum of electronic and zero-point Energies -1451.231395 Eh
Sum of electronic and thermal Energies -1451.212635 Eh
Sum of electronic and thermal Enthalpies -1451.211691 Eh
Sum of electronic and thermal Free Energies -1451.282651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0071 -0.3671 0.2977 0.4727

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8480 -109.6831 -105.9407 0.6824 0.7915 3.2015

Report data Creative Commons License
This HTML file Creative Commons License