GENERAL INFO

Title: 000087358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 O 2 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: -1604.78672575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0892 0.1141 0.0419 0.1507

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2410 -136.6275 -141.7945 -2.2137 -3.6726 3.1265

JOB |

Energies

Energy Value Units
SCF Done: -1604.78669426 Eh
Zero-point correction 0.367891 Eh
Thermal correction to Energy 0.396534 Eh
Thermal correction to Enthalpy 0.397478 Eh
Thermal correction to Gibbs Free Energy 0.304446 Eh
Sum of electronic and zero-point Energies -1604.418804 Eh
Sum of electronic and thermal Energies -1604.390160 Eh
Sum of electronic and thermal Enthalpies -1604.389216 Eh
Sum of electronic and thermal Free Energies -1604.482248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0949 -0.1118 0.0327 0.1502

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0775 -137.3201 -142.2508 -2.8008 1.4869 -3.2804

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