GENERAL INFO

Title: 000169287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: Cl 8 O 2 Si 3
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: -4698.50078396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0299 -0.0286 0.0182 0.0453

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1287 -159.3182 -158.9264 -0.0215 -0.0014 0.0367

JOB |

Energies

Energy Value Units
SCF Done: -4698.50078737 Eh
Zero-point correction 0.023232 Eh
Thermal correction to Energy 0.041889 Eh
Thermal correction to Enthalpy 0.042833 Eh
Thermal correction to Gibbs Free Energy -0.032707 Eh
Sum of electronic and zero-point Energies -4698.477555 Eh
Sum of electronic and thermal Energies -4698.458899 Eh
Sum of electronic and thermal Enthalpies -4698.457954 Eh
Sum of electronic and thermal Free Energies -4698.533494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0307 -0.0299 -0.0151 0.0455

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1276 -159.3254 -158.9233 0.0178 -0.0010 -0.0027

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