GENERAL INFO

Title: 000076260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 Cl 4 O 1 Si 2
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: -2730.51577069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0142 0.4392 -0.0142 0.4397

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7667 -125.5676 -134.5483 -0.0250 7.1675 0.0135

JOB |

Energies

Energy Value Units
SCF Done: -2730.51571771 Eh
Zero-point correction 0.189952 Eh
Thermal correction to Energy 0.211243 Eh
Thermal correction to Enthalpy 0.212188 Eh
Thermal correction to Gibbs Free Energy 0.132332 Eh
Sum of electronic and zero-point Energies -2730.325765 Eh
Sum of electronic and thermal Energies -2730.304474 Eh
Sum of electronic and thermal Enthalpies -2730.303530 Eh
Sum of electronic and thermal Free Energies -2730.383386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0204 -0.0041 -0.4398 0.4402

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9690 -113.3493 -124.7441 14.5686 -0.1164 -0.0817

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