GENERAL INFO

Title: 000012767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 F 6
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: -750.684267090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7396 0.0012 0.0004 1.7396

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8389 -56.6784 -54.9031 0.0005 -0.0005 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -750.684267094 Eh
Zero-point correction 0.036752 Eh
Thermal correction to Energy 0.045516 Eh
Thermal correction to Enthalpy 0.046461 Eh
Thermal correction to Gibbs Free Energy 0.002518 Eh
Sum of electronic and zero-point Energies -750.647515 Eh
Sum of electronic and thermal Energies -750.638751 Eh
Sum of electronic and thermal Enthalpies -750.637807 Eh
Sum of electronic and thermal Free Energies -750.681749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 1.7396 -0.0002 1.7396

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6784 -55.7359 -54.9031 0.0000 0.0022 0.0003

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