GENERAL INFO

Title: 000086349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 22 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: -870.479899533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3800 0.5058 -0.7640 1.6565

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2651 -89.6233 -84.7815 1.3512 1.1772 0.0756

JOB |

Energies

Energy Value Units
SCF Done: -870.479861462 Eh
Zero-point correction 0.300025 Eh
Thermal correction to Energy 0.320168 Eh
Thermal correction to Enthalpy 0.321112 Eh
Thermal correction to Gibbs Free Energy 0.246232 Eh
Sum of electronic and zero-point Energies -870.179837 Eh
Sum of electronic and thermal Energies -870.159693 Eh
Sum of electronic and thermal Enthalpies -870.158749 Eh
Sum of electronic and thermal Free Energies -870.233630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4510 -0.5037 -0.6209 1.6567

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7570 -89.4271 -85.3646 -0.0336 -1.2519 1.5571

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