GENERAL INFO

Title: 000073936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 F 6 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: -828.306362224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0913 3.5910 -1.1776 3.9335

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7434 -56.3773 -62.8774 2.6197 2.1698 -0.5387

JOB |

Energies

Energy Value Units
SCF Done: -828.306365719 Eh
Zero-point correction 0.084118 Eh
Thermal correction to Energy 0.095506 Eh
Thermal correction to Enthalpy 0.096450 Eh
Thermal correction to Gibbs Free Energy 0.046915 Eh
Sum of electronic and zero-point Energies -828.222247 Eh
Sum of electronic and thermal Energies -828.210860 Eh
Sum of electronic and thermal Enthalpies -828.209916 Eh
Sum of electronic and thermal Free Energies -828.259451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1194 3.6389 0.9895 3.9336

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9306 -56.3963 -62.7928 -2.4413 2.1863 0.1361

Report data Creative Commons License
This HTML file Creative Commons License