GENERAL INFO

Title: 000297801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22F6NO3P
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: -1765.75294830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8063 -3.8986 4.5594 6.6229

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0838 -155.4325 -174.2335 7.0715 -0.6907 -2.0792

JOB |

Energies

Energy Value Units
SCF Done: -1765.75290978 Eh
Zero-point correction 0.357244 Eh
Thermal correction to Energy 0.384268 Eh
Thermal correction to Enthalpy 0.385212 Eh
Thermal correction to Gibbs Free Energy 0.298663 Eh
Sum of electronic and zero-point Energies -1765.395666 Eh
Sum of electronic and thermal Energies -1765.368642 Eh
Sum of electronic and thermal Enthalpies -1765.367697 Eh
Sum of electronic and thermal Free Energies -1765.454246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1042 3.0015 -4.2441 6.6231

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8032 -148.5386 -173.4512 -8.9285 -1.6219 -0.3122

Report data Creative Commons License
This HTML file Creative Commons License