GENERAL INFO

Title: 000009095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32 O 4 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: -2086.25021394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 -0.0808 0.0808

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7790 -166.9124 -172.4803 0.3208 -0.0011 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -2086.25027810 Eh
Zero-point correction 0.463934 Eh
Thermal correction to Energy 0.492490 Eh
Thermal correction to Enthalpy 0.493434 Eh
Thermal correction to Gibbs Free Energy 0.400640 Eh
Sum of electronic and zero-point Energies -2085.786344 Eh
Sum of electronic and thermal Energies -2085.757789 Eh
Sum of electronic and thermal Enthalpies -2085.756844 Eh
Sum of electronic and thermal Free Energies -2085.849638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 0.0815 0.0815

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6529 -167.0270 -172.5161 0.2691 0.0007 -0.0015

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