GENERAL INFO

Title: 000036356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24041
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: -2160.00393425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0881 -0.1171 -0.8920 0.9039

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0744 -176.1829 -176.6894 -5.2632 0.4436 -0.9451

JOB |

Energies

Energy Value Units
SCF Done: -2160.00364434 Eh
Zero-point correction 0.420685 Eh
Thermal correction to Energy 0.452201 Eh
Thermal correction to Enthalpy 0.453145 Eh
Thermal correction to Gibbs Free Energy 0.355542 Eh
Sum of electronic and zero-point Energies -2159.582960 Eh
Sum of electronic and thermal Energies -2159.551444 Eh
Sum of electronic and thermal Enthalpies -2159.550499 Eh
Sum of electronic and thermal Free Energies -2159.648103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1233 0.2987 -0.8454 0.9051

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1755 -179.2919 -176.2942 2.1189 -1.7818 -0.6559

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