GENERAL INFO

Title: 000087369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 30 O 5 Si 1
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: -1215.90768263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1571 2.0964 -1.2264 2.4338

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2348 -123.2269 -129.7987 -3.5968 3.2189 5.9254

JOB |

Energies

Energy Value Units
SCF Done: -1215.90742475 Eh
Zero-point correction 0.422056 Eh
Thermal correction to Energy 0.449767 Eh
Thermal correction to Enthalpy 0.450711 Eh
Thermal correction to Gibbs Free Energy 0.362899 Eh
Sum of electronic and zero-point Energies -1215.485368 Eh
Sum of electronic and thermal Energies -1215.457658 Eh
Sum of electronic and thermal Enthalpies -1215.456714 Eh
Sum of electronic and thermal Free Energies -1215.544526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3935 0.1330 -0.4174 2.4332

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1567 -123.5381 -126.7901 0.0110 8.2320 -0.6035

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