GENERAL INFO

Title: 000182723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113799
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: -992.500629420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7871 1.4958 -0.3690 1.7301

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5759 -123.5900 -121.1399 -1.2516 -2.7124 -1.4217

JOB |

Energies

Energy Value Units
SCF Done: -992.500403974 Eh
Zero-point correction 0.441948 Eh
Thermal correction to Energy 0.465674 Eh
Thermal correction to Enthalpy 0.466618 Eh
Thermal correction to Gibbs Free Energy 0.389033 Eh
Sum of electronic and zero-point Energies -992.058456 Eh
Sum of electronic and thermal Energies -992.034730 Eh
Sum of electronic and thermal Enthalpies -992.033786 Eh
Sum of electronic and thermal Free Energies -992.111371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7691 1.5377 0.1858 1.7293

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8807 -123.4571 -121.5167 1.2701 -2.7937 1.7205

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