GENERAL INFO

Title: 000078996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 F 10
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: -1187.78115428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0170 -0.7610 -0.2320 1.2912

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2235 -83.3773 -85.1326 -1.2196 0.7535 -0.1369

JOB |

Energies

Energy Value Units
SCF Done: -1187.78116539 Eh
Zero-point correction 0.052619 Eh
Thermal correction to Energy 0.067209 Eh
Thermal correction to Enthalpy 0.068154 Eh
Thermal correction to Gibbs Free Energy 0.008971 Eh
Sum of electronic and zero-point Energies -1187.728546 Eh
Sum of electronic and thermal Energies -1187.713956 Eh
Sum of electronic and thermal Enthalpies -1187.713012 Eh
Sum of electronic and thermal Free Energies -1187.772194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0314 -0.7521 0.1938 1.2911

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1438 -83.3698 -85.1827 1.2330 0.6126 0.1044

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