GENERAL INFO

Title: 000102740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 F 12 O 2
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: -1575.66932694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0058 -0.4225 -0.0898 0.4320

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2329 -113.8350 -113.2009 2.1171 0.2615 -0.4033

JOB |

Energies

Energy Value Units
SCF Done: -1575.66926325 Eh
Zero-point correction 0.070502 Eh
Thermal correction to Energy 0.090227 Eh
Thermal correction to Enthalpy 0.091172 Eh
Thermal correction to Gibbs Free Energy 0.019372 Eh
Sum of electronic and zero-point Energies -1575.598762 Eh
Sum of electronic and thermal Energies -1575.579036 Eh
Sum of electronic and thermal Enthalpies -1575.578092 Eh
Sum of electronic and thermal Free Energies -1575.649891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0093 -0.3850 -0.1956 0.4320

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2684 -113.5816 -113.4381 1.9991 0.8128 -0.4983

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