GENERAL INFO

Title: 000067828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40928
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: -1187.80708965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0587 -0.0003 0.0001 0.0587

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2905 -84.3403 -85.4141 0.0004 0.0001 0.1076

JOB |

Energies

Energy Value Units
SCF Done: -1187.80708227 Eh
Zero-point correction 0.054097 Eh
Thermal correction to Energy 0.066568 Eh
Thermal correction to Enthalpy 0.067513 Eh
Thermal correction to Gibbs Free Energy 0.016079 Eh
Sum of electronic and zero-point Energies -1187.752985 Eh
Sum of electronic and thermal Energies -1187.740514 Eh
Sum of electronic and thermal Enthalpies -1187.739570 Eh
Sum of electronic and thermal Free Energies -1187.791003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0587 0.0001 0.0587

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3386 -84.2906 -85.4157 -0.0001 0.0985 -0.0008

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