GENERAL INFO

Title: 000028833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 32 O 3 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: -1973.01456743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2791 0.0392 0.2958 0.4086

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0989 -161.0918 -160.2160 -5.3007 -4.0232 -2.5670

JOB |

Energies

Energy Value Units
SCF Done: -1973.01433233 Eh
Zero-point correction 0.436002 Eh
Thermal correction to Energy 0.470656 Eh
Thermal correction to Enthalpy 0.471600 Eh
Thermal correction to Gibbs Free Energy 0.363686 Eh
Sum of electronic and zero-point Energies -1972.578330 Eh
Sum of electronic and thermal Energies -1972.543676 Eh
Sum of electronic and thermal Enthalpies -1972.542732 Eh
Sum of electronic and thermal Free Energies -1972.650646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2543 -0.1288 -0.2918 0.4079

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3526 -162.9185 -159.1030 5.8963 2.1210 -2.4740

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