GENERAL INFO

Title: 000062635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 32 O 4 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: -1682.54951927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6305 0.3069 0.3118 2.6666

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7892 -138.8524 -140.4729 4.6264 -3.5811 2.3504

JOB |

Energies

Energy Value Units
SCF Done: -1682.54952623 Eh
Zero-point correction 0.428969 Eh
Thermal correction to Energy 0.460680 Eh
Thermal correction to Enthalpy 0.461624 Eh
Thermal correction to Gibbs Free Energy 0.357370 Eh
Sum of electronic and zero-point Energies -1682.120557 Eh
Sum of electronic and thermal Energies -1682.088846 Eh
Sum of electronic and thermal Enthalpies -1682.087902 Eh
Sum of electronic and thermal Free Energies -1682.192156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6598 -0.0939 0.1684 2.6668

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1480 -139.6088 -140.4433 7.0661 2.3586 -2.2303

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