GENERAL INFO

Title: 000053588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 5 F 17
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: -2079.37583178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1213 1.1146 -2.1686 3.2319

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6707 -154.5381 -155.6024 6.2055 -9.6400 -3.3935

JOB |

Energies

Energy Value Units
SCF Done: -2079.37575350 Eh
Zero-point correction 0.154956 Eh
Thermal correction to Energy 0.182646 Eh
Thermal correction to Enthalpy 0.183590 Eh
Thermal correction to Gibbs Free Energy 0.096246 Eh
Sum of electronic and zero-point Energies -2079.220798 Eh
Sum of electronic and thermal Energies -2079.193107 Eh
Sum of electronic and thermal Enthalpies -2079.192163 Eh
Sum of electronic and thermal Free Energies -2079.279507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1739 -0.4644 2.3459 3.2319

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8368 -156.4590 -154.4329 -3.1851 10.8269 -2.8449

Report data Creative Commons License
This HTML file Creative Commons License