GENERAL INFO

Title: 000284131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6Cl3F7OSi
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: -2674.72955910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5600 -2.3142 0.6636 2.4717

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3734 -135.4872 -135.7096 4.6348 -2.2351 -0.2362

JOB |

Energies

Energy Value Units
SCF Done: -2674.72954683 Eh
Zero-point correction 0.127839 Eh
Thermal correction to Energy 0.148942 Eh
Thermal correction to Enthalpy 0.149886 Eh
Thermal correction to Gibbs Free Energy 0.072627 Eh
Sum of electronic and zero-point Energies -2674.601707 Eh
Sum of electronic and thermal Energies -2674.580605 Eh
Sum of electronic and thermal Enthalpies -2674.579660 Eh
Sum of electronic and thermal Free Energies -2674.656920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4648 2.4055 -0.3267 2.4717

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5774 -134.6835 -135.8321 -1.7268 1.4676 -0.1518

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