GENERAL INFO

Title: 000136183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 F 14 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: -1700.04225419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0326 -0.0864 0.0627 0.1116

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2334 -117.7280 -117.5084 -0.0499 0.2800 -0.1441

JOB |

Energies

Energy Value Units
SCF Done: -1700.04226826 Eh
Zero-point correction 0.072794 Eh
Thermal correction to Energy 0.093460 Eh
Thermal correction to Enthalpy 0.094404 Eh
Thermal correction to Gibbs Free Energy 0.020304 Eh
Sum of electronic and zero-point Energies -1699.969474 Eh
Sum of electronic and thermal Energies -1699.948808 Eh
Sum of electronic and thermal Enthalpies -1699.947864 Eh
Sum of electronic and thermal Free Energies -1700.021965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0346 -0.0834 0.0658 0.1117

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2142 -117.7426 -117.5146 -0.0394 0.3053 -0.1309

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