GENERAL INFO

Title: 000257710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6F12O
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: -1580.22586215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8901 1.7261 -1.6228 3.0308

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7294 -117.0818 -122.9029 -1.6513 -5.8624 1.2634

JOB |

Energies

Energy Value Units
SCF Done: -1580.22585688 Eh
Zero-point correction 0.145663 Eh
Thermal correction to Energy 0.167511 Eh
Thermal correction to Enthalpy 0.168455 Eh
Thermal correction to Gibbs Free Energy 0.095036 Eh
Sum of electronic and zero-point Energies -1580.080194 Eh
Sum of electronic and thermal Energies -1580.058346 Eh
Sum of electronic and thermal Enthalpies -1580.057402 Eh
Sum of electronic and thermal Free Energies -1580.130821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9989 1.6061 -1.6161 3.0311

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4206 -117.0307 -123.0663 -0.9961 -6.0536 1.4805

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