GENERAL INFO

Title: 000297578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18F14O2
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: -2231.72100937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1667 0.1059 0.0687 0.2091

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.9819 -203.0429 -195.1653 -0.7846 1.8516 -3.6154

JOB |

Energies

Energy Value Units
SCF Done: -2231.72098571 Eh
Zero-point correction 0.147101 Eh
Thermal correction to Energy 0.177281 Eh
Thermal correction to Enthalpy 0.178225 Eh
Thermal correction to Gibbs Free Energy 0.081965 Eh
Sum of electronic and zero-point Energies -2231.573885 Eh
Sum of electronic and thermal Energies -2231.543705 Eh
Sum of electronic and thermal Enthalpies -2231.542761 Eh
Sum of electronic and thermal Free Energies -2231.639021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1780 0.0975 0.0530 0.2098

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.0480 -203.7497 -194.3943 0.2416 2.1401 -2.5178

Report data Creative Commons License
This HTML file Creative Commons License