GENERAL INFO

Title: 000113632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 34 O 1 Si 2
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: -1283.06234314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1440 -0.2671 0.0303 0.3049

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1791 -131.0142 -137.2303 3.4168 1.5453 1.0952

JOB |

Energies

Energy Value Units
SCF Done: -1283.06234445 Eh
Zero-point correction 0.458021 Eh
Thermal correction to Energy 0.487566 Eh
Thermal correction to Enthalpy 0.488510 Eh
Thermal correction to Gibbs Free Energy 0.392429 Eh
Sum of electronic and zero-point Energies -1282.604324 Eh
Sum of electronic and thermal Energies -1282.574778 Eh
Sum of electronic and thermal Enthalpies -1282.573834 Eh
Sum of electronic and thermal Free Energies -1282.669916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1477 0.2628 -0.0460 0.3049

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1022 -131.0119 -137.3380 -3.7336 -1.3535 0.7007

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