GENERAL INFO

Title: 000087373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 38 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: -1612.03079140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2934 -0.4021 0.5627 0.7513

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3827 -146.1214 -149.9644 -0.2924 3.2937 0.3842

JOB |

Energies

Energy Value Units
SCF Done: -1612.03080750 Eh
Zero-point correction 0.499447 Eh
Thermal correction to Energy 0.533512 Eh
Thermal correction to Enthalpy 0.534456 Eh
Thermal correction to Gibbs Free Energy 0.427173 Eh
Sum of electronic and zero-point Energies -1611.531361 Eh
Sum of electronic and thermal Energies -1611.497296 Eh
Sum of electronic and thermal Enthalpies -1611.496351 Eh
Sum of electronic and thermal Free Energies -1611.603635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3078 -0.3314 -0.6007 0.7519

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7249 -146.1745 -149.7479 0.4319 3.0545 -0.4080

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