GENERAL INFO

Title: 000076261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 36 O 3 Si 1
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: -1145.23884578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3686 -0.0245 -1.4756 1.5211

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6994 -123.3141 -142.9626 -0.0223 4.9317 -0.4536

JOB |

Energies

Energy Value Units
SCF Done: -1145.23882145 Eh
Zero-point correction 0.496428 Eh
Thermal correction to Energy 0.525174 Eh
Thermal correction to Enthalpy 0.526118 Eh
Thermal correction to Gibbs Free Energy 0.429775 Eh
Sum of electronic and zero-point Energies -1144.742394 Eh
Sum of electronic and thermal Energies -1144.713647 Eh
Sum of electronic and thermal Enthalpies -1144.712703 Eh
Sum of electronic and thermal Free Energies -1144.809047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3644 -0.0365 1.4765 1.5213

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5634 -123.3131 -143.0270 0.2814 -4.6828 0.3732

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