GENERAL INFO

Title: 000074326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 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: -2160.00345259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1196 -0.1459 -0.1034 0.2152

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6091 -174.4053 -171.7015 -0.9382 0.2451 -0.5614

JOB |

Energies

Energy Value Units
SCF Done: -2160.00338084 Eh
Zero-point correction 0.420451 Eh
Thermal correction to Energy 0.452192 Eh
Thermal correction to Enthalpy 0.453136 Eh
Thermal correction to Gibbs Free Energy 0.353196 Eh
Sum of electronic and zero-point Energies -2159.582929 Eh
Sum of electronic and thermal Energies -2159.551189 Eh
Sum of electronic and thermal Enthalpies -2159.550245 Eh
Sum of electronic and thermal Free Energies -2159.650185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1244 0.1203 0.1289 0.2158

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5923 -174.2535 -171.9560 1.0033 -0.2244 -0.9549

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