GENERAL INFO

Title: 000287407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H13F3
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: -1106.23822156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5292 0.0095 1.2240 4.6917

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4379 -132.0723 -118.9337 0.0488 2.5287 -0.0101

JOB |

Energies

Energy Value Units
SCF Done: -1106.23823017 Eh
Zero-point correction 0.274889 Eh
Thermal correction to Energy 0.291493 Eh
Thermal correction to Enthalpy 0.292437 Eh
Thermal correction to Gibbs Free Energy 0.230909 Eh
Sum of electronic and zero-point Energies -1105.963341 Eh
Sum of electronic and thermal Energies -1105.946737 Eh
Sum of electronic and thermal Enthalpies -1105.945793 Eh
Sum of electronic and thermal Free Energies -1106.007322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5460 -0.0052 1.1611 4.6919

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9952 -132.0724 -118.8286 0.0189 -1.7195 -0.0027

Report data Creative Commons License
This HTML file Creative Commons License