GENERAL INFO

Title: 000139862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: Cl 3 F 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: -1769.15111901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 0.0058 0.7260 0.7260

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0905 -58.0921 -59.4833 0.0006 -0.0021 0.0059

JOB |

Energies

Energy Value Units
SCF Done: -1769.15112042 Eh
Zero-point correction 0.007233 Eh
Thermal correction to Energy 0.013843 Eh
Thermal correction to Enthalpy 0.014787 Eh
Thermal correction to Gibbs Free Energy -0.025292 Eh
Sum of electronic and zero-point Energies -1769.143888 Eh
Sum of electronic and thermal Energies -1769.137278 Eh
Sum of electronic and thermal Enthalpies -1769.136333 Eh
Sum of electronic and thermal Free Energies -1769.176413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0046 -0.0019 -0.7260 0.7260

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0920 -58.0906 -59.7590 -0.0001 0.0074 0.0005

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