GENERAL INFO

Title: 000067543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 3 F 15 O 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: -1877.67599905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4763 0.0889 -3.7603 4.0407

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0750 -138.6156 -134.2091 -0.2800 -17.5430 2.4861

JOB |

Energies

Energy Value Units
SCF Done: -1877.67600331 Eh
Zero-point correction 0.119028 Eh
Thermal correction to Energy 0.142920 Eh
Thermal correction to Enthalpy 0.143864 Eh
Thermal correction to Gibbs Free Energy 0.065535 Eh
Sum of electronic and zero-point Energies -1877.556975 Eh
Sum of electronic and thermal Energies -1877.533083 Eh
Sum of electronic and thermal Enthalpies -1877.532139 Eh
Sum of electronic and thermal Free Energies -1877.610468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5002 0.6054 3.7030 4.0409

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8679 -139.3298 -133.7379 -2.0258 -17.3518 -2.1294

Report data Creative Commons License
This HTML file Creative Commons License