GENERAL INFO

Title: 000004129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 34 F 1 O 2 P 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: -1334.51230959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6651 -3.1006 -3.4686 5.3617

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0103 -142.6070 -155.9139 11.8799 6.9437 -8.3895

JOB |

Energies

Energy Value Units
SCF Done: -1334.51233955 Eh
Zero-point correction 0.490449 Eh
Thermal correction to Energy 0.519411 Eh
Thermal correction to Enthalpy 0.520355 Eh
Thermal correction to Gibbs Free Energy 0.425686 Eh
Sum of electronic and zero-point Energies -1334.021890 Eh
Sum of electronic and thermal Energies -1333.992929 Eh
Sum of electronic and thermal Enthalpies -1333.991985 Eh
Sum of electronic and thermal Free Energies -1334.086653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6422 -3.4695 4.0366 5.3613

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0140 -131.9635 -148.5588 -5.8849 9.8484 -1.1877

Report data Creative Commons License
This HTML file Creative Commons License