GENERAL INFO

Title: 000160606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 F 17 O 2
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: -2384.25488330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1157 -2.3234 -2.3065 3.8980

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1807 -191.0329 -193.4842 -10.2920 -14.7234 -0.1402

JOB |

Energies

Energy Value Units
SCF Done: -2384.25485899 Eh
Zero-point correction 0.228560 Eh
Thermal correction to Energy 0.262924 Eh
Thermal correction to Enthalpy 0.263868 Eh
Thermal correction to Gibbs Free Energy 0.159321 Eh
Sum of electronic and zero-point Energies -2384.026299 Eh
Sum of electronic and thermal Energies -2383.991935 Eh
Sum of electronic and thermal Enthalpies -2383.990991 Eh
Sum of electronic and thermal Free Energies -2384.095538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0600 -2.5737 2.0804 3.8982

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.0666 -190.4492 -193.6642 12.2748 -13.9276 0.1168

Report data Creative Commons License
This HTML file Creative Commons License