GENERAL INFO

Title: 000091783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 12 O 4 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: -1000.76783944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1871 -0.0024 0.3445 3.2057

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5534 -71.0384 -72.8651 -0.0067 -1.7257 0.0609

JOB |

Energies

Energy Value Units
SCF Done: -1000.76782887 Eh
Zero-point correction 0.154473 Eh
Thermal correction to Energy 0.168387 Eh
Thermal correction to Enthalpy 0.169331 Eh
Thermal correction to Gibbs Free Energy 0.112538 Eh
Sum of electronic and zero-point Energies -1000.613356 Eh
Sum of electronic and thermal Energies -1000.599442 Eh
Sum of electronic and thermal Enthalpies -1000.598498 Eh
Sum of electronic and thermal Free Energies -1000.655291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1978 -0.0052 0.2251 3.2057

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5863 -71.0367 -72.8974 -0.0244 0.8960 0.0229

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