GENERAL INFO

Title: 000100837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28 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: -951.996662017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5638 -0.0583 -0.2418 1.5834

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3885 -107.5161 -111.6662 -5.3505 -0.7131 1.9435

JOB |

Energies

Energy Value Units
SCF Done: -951.996668350 Eh
Zero-point correction 0.388507 Eh
Thermal correction to Energy 0.411574 Eh
Thermal correction to Enthalpy 0.412519 Eh
Thermal correction to Gibbs Free Energy 0.332335 Eh
Sum of electronic and zero-point Energies -951.608161 Eh
Sum of electronic and thermal Energies -951.585094 Eh
Sum of electronic and thermal Enthalpies -951.584150 Eh
Sum of electronic and thermal Free Energies -951.664334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5657 -0.0850 -0.2185 1.5832

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9865 -107.1390 -112.0124 -5.5025 0.0394 1.4420

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