GENERAL INFO

Title: 000297582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H3F9O
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: -1469.38720125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8471 0.2574 -1.0277 3.0378

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1179 -131.1123 -134.3541 -6.0277 7.0906 0.1984

JOB |

Energies

Energy Value Units
SCF Done: -1469.38720771 Eh
Zero-point correction 0.133667 Eh
Thermal correction to Energy 0.154625 Eh
Thermal correction to Enthalpy 0.155569 Eh
Thermal correction to Gibbs Free Energy 0.082294 Eh
Sum of electronic and zero-point Energies -1469.253541 Eh
Sum of electronic and thermal Energies -1469.232583 Eh
Sum of electronic and thermal Enthalpies -1469.231638 Eh
Sum of electronic and thermal Free Energies -1469.304914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8707 -0.9642 -0.2409 3.0378

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5795 -134.7812 -131.0947 6.8162 5.8922 -0.2837

Report data Creative Commons License
This HTML file Creative Commons License