GENERAL INFO

Title: 000139671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: Cl 1 F 3 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: -1048.73545409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7613 -0.0036 0.0012 0.7613

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2581 -43.3161 -43.3182 0.0061 0.0032 0.0062

JOB |

Energies

Energy Value Units
SCF Done: -1048.73544499 Eh
Zero-point correction 0.009430 Eh
Thermal correction to Energy 0.015293 Eh
Thermal correction to Enthalpy 0.016237 Eh
Thermal correction to Gibbs Free Energy -0.021040 Eh
Sum of electronic and zero-point Energies -1048.726015 Eh
Sum of electronic and thermal Energies -1048.720152 Eh
Sum of electronic and thermal Enthalpies -1048.719208 Eh
Sum of electronic and thermal Free Energies -1048.756485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7613 0.0031 -0.0010 0.7613

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6829 -43.3232 -43.3112 0.0026 -0.0081 -0.0003

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