GENERAL INFO

Title: 000070081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 F 14
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: -1624.88802084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2195 -0.1935 -0.1137 0.3139

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9256 -112.2095 -112.5757 0.1186 0.4883 0.1879

JOB |

Energies

Energy Value Units
SCF Done: -1624.88803359 Eh
Zero-point correction 0.069335 Eh
Thermal correction to Energy 0.088546 Eh
Thermal correction to Enthalpy 0.089491 Eh
Thermal correction to Gibbs Free Energy 0.021521 Eh
Sum of electronic and zero-point Energies -1624.818699 Eh
Sum of electronic and thermal Energies -1624.799487 Eh
Sum of electronic and thermal Enthalpies -1624.798543 Eh
Sum of electronic and thermal Free Energies -1624.866512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2239 -0.1829 -0.1224 0.3140

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9359 -112.2269 -112.5501 0.0919 0.5074 0.1800

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