GENERAL INFO

Title: 000101651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 F 16 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: -1975.64605565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2056 -0.0904 0.1243 0.2567

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5760 -141.7184 -142.3415 -0.3061 0.0927 -0.2361

JOB |

Energies

Energy Value Units
SCF Done: -1975.64603145 Eh
Zero-point correction 0.090318 Eh
Thermal correction to Energy 0.113750 Eh
Thermal correction to Enthalpy 0.114694 Eh
Thermal correction to Gibbs Free Energy 0.037803 Eh
Sum of electronic and zero-point Energies -1975.555713 Eh
Sum of electronic and thermal Energies -1975.532282 Eh
Sum of electronic and thermal Enthalpies -1975.531337 Eh
Sum of electronic and thermal Free Energies -1975.608229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2037 0.1131 -0.1073 0.2565

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5750 -141.6493 -142.4053 0.3182 -0.0438 -0.1083

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