GENERAL INFO

Title: 000141817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 F 4 Si 4
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: -1792.16279459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0077 -0.0021 0.0033 0.0087

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3987 -121.4248 -121.4074 0.0010 -0.0043 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -1792.16267630 Eh
Zero-point correction 0.177251 Eh
Thermal correction to Energy 0.193633 Eh
Thermal correction to Enthalpy 0.194577 Eh
Thermal correction to Gibbs Free Energy 0.135456 Eh
Sum of electronic and zero-point Energies -1791.985425 Eh
Sum of electronic and thermal Energies -1791.969043 Eh
Sum of electronic and thermal Enthalpies -1791.968099 Eh
Sum of electronic and thermal Free Energies -1792.027220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0034 -0.0062 -0.0067 0.0098

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4097 -121.4093 -121.4166 0.0044 -0.0010 0.0142

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