GENERAL INFO

Title: 000027466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 22 O 4 Si 4
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: -1737.79515184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.3768 -0.1939 0.4238

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2385 -119.2166 -119.3037 0.0000 0.0000 -0.0929

JOB |

Energies

Energy Value Units
SCF Done: -1737.79515529 Eh
Zero-point correction 0.287003 Eh
Thermal correction to Energy 0.312030 Eh
Thermal correction to Enthalpy 0.312974 Eh
Thermal correction to Gibbs Free Energy 0.230237 Eh
Sum of electronic and zero-point Energies -1737.508152 Eh
Sum of electronic and thermal Energies -1737.483126 Eh
Sum of electronic and thermal Enthalpies -1737.482181 Eh
Sum of electronic and thermal Free Energies -1737.564919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.3800 -0.1876 0.4238

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2389 -119.1821 -119.3950 0.0001 0.0000 0.1808

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