GENERAL INFO

Title: 000145012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -1225.82588920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0233 0.0233

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4899 -92.1472 -84.6468 -2.0260 0.0008 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1225.82589140 Eh
Zero-point correction 0.058015 Eh
Thermal correction to Energy 0.072635 Eh
Thermal correction to Enthalpy 0.073579 Eh
Thermal correction to Gibbs Free Energy 0.014337 Eh
Sum of electronic and zero-point Energies -1225.767876 Eh
Sum of electronic and thermal Energies -1225.753256 Eh
Sum of electronic and thermal Enthalpies -1225.752312 Eh
Sum of electronic and thermal Free Energies -1225.811554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0233 0.0233

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4777 -92.1595 -84.6468 -2.0451 -0.0008 -0.0007

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