GENERAL INFO

Title: 000067643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 F 14 O 3
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: -1926.42362577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0554 -0.4563 -0.3562 0.5815

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1196 -137.9064 -146.0254 0.7256 -0.3066 -1.6142

JOB |

Energies

Energy Value Units
SCF Done: -1926.42365421 Eh
Zero-point correction 0.090324 Eh
Thermal correction to Energy 0.115130 Eh
Thermal correction to Enthalpy 0.116074 Eh
Thermal correction to Gibbs Free Energy 0.031914 Eh
Sum of electronic and zero-point Energies -1926.333330 Eh
Sum of electronic and thermal Energies -1926.308524 Eh
Sum of electronic and thermal Enthalpies -1926.307580 Eh
Sum of electronic and thermal Free Energies -1926.391740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0427 0.5187 0.2587 0.5812

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0524 -138.9501 -145.1045 -0.8931 0.3421 -3.0667

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