GENERAL INFO

Title: 000086130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 F 18 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: -2363.50049329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2925 -0.1732 -0.1251 0.3622

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3980 -171.2991 -169.6756 -1.8992 -0.8040 -0.1774

JOB |

Energies

Energy Value Units
SCF Done: -2363.50047219 Eh
Zero-point correction 0.106696 Eh
Thermal correction to Energy 0.136784 Eh
Thermal correction to Enthalpy 0.137728 Eh
Thermal correction to Gibbs Free Energy 0.040387 Eh
Sum of electronic and zero-point Energies -2363.393776 Eh
Sum of electronic and thermal Energies -2363.363688 Eh
Sum of electronic and thermal Enthalpies -2363.362744 Eh
Sum of electronic and thermal Free Energies -2363.460085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2875 -0.1878 -0.1147 0.3621

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3286 -171.3854 -169.6795 -1.9338 -0.6393 -0.0827

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