GENERAL INFO

Title: 000298192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10F6O2
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: -1325.64849588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -2.6723 -0.0305 2.6725

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7516 -140.5208 -139.0691 -0.2309 15.6370 -0.0701

JOB |

Energies

Energy Value Units
SCF Done: -1325.64847422 Eh
Zero-point correction 0.218759 Eh
Thermal correction to Energy 0.239351 Eh
Thermal correction to Enthalpy 0.240295 Eh
Thermal correction to Gibbs Free Energy 0.168705 Eh
Sum of electronic and zero-point Energies -1325.429715 Eh
Sum of electronic and thermal Energies -1325.409123 Eh
Sum of electronic and thermal Enthalpies -1325.408179 Eh
Sum of electronic and thermal Free Energies -1325.479769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0073 2.6723 -0.0064 2.6724

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1833 -140.0509 -139.6376 0.0410 -14.6250 0.0112

Report data Creative Commons License
This HTML file Creative Commons License