GENERAL INFO

Title: 000084978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 Cl 3 F 7 O 1 Si 1
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: -2674.73171053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4858 2.0289 -1.1407 2.7614

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8708 -135.1942 -134.9840 -9.6967 2.9816 -0.5081

JOB |

Energies

Energy Value Units
SCF Done: -2674.73167362 Eh
Zero-point correction 0.127825 Eh
Thermal correction to Energy 0.149022 Eh
Thermal correction to Enthalpy 0.149966 Eh
Thermal correction to Gibbs Free Energy 0.071800 Eh
Sum of electronic and zero-point Energies -2674.603848 Eh
Sum of electronic and thermal Energies -2674.582652 Eh
Sum of electronic and thermal Enthalpies -2674.581708 Eh
Sum of electronic and thermal Free Energies -2674.659874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4004 -2.1440 -1.0331 2.7614

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2959 -133.8379 -135.0043 -7.0344 -1.5714 0.7680

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