GENERAL INFO

Title: 000182737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32 O 1 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: -992.493685941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8012 1.3379 -0.7730 1.7405

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1052 -121.6844 -123.1366 -3.5094 -0.3749 -0.6990

JOB |

Energies

Energy Value Units
SCF Done: -992.493664741 Eh
Zero-point correction 0.441988 Eh
Thermal correction to Energy 0.465766 Eh
Thermal correction to Enthalpy 0.466710 Eh
Thermal correction to Gibbs Free Energy 0.388369 Eh
Sum of electronic and zero-point Energies -992.051677 Eh
Sum of electronic and thermal Energies -992.027899 Eh
Sum of electronic and thermal Enthalpies -992.026955 Eh
Sum of electronic and thermal Free Energies -992.105296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7233 -1.4308 0.6746 1.7394

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0166 -122.1951 -123.2452 3.7904 0.4079 -0.5854

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