GENERAL INFO

Title: 000141796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 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: -1084.40188322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1758 -1.6736 -0.0006 2.0453

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9606 -98.2520 -104.8710 0.5301 0.0024 -0.0034

JOB |

Energies

Energy Value Units
SCF Done: -1084.40187871 Eh
Zero-point correction 0.275751 Eh
Thermal correction to Energy 0.295887 Eh
Thermal correction to Enthalpy 0.296831 Eh
Thermal correction to Gibbs Free Energy 0.224922 Eh
Sum of electronic and zero-point Energies -1084.126128 Eh
Sum of electronic and thermal Energies -1084.105992 Eh
Sum of electronic and thermal Enthalpies -1084.105048 Eh
Sum of electronic and thermal Free Energies -1084.176957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2293 -1.6348 0.0003 2.0454

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9086 -98.3019 -104.8707 -0.8949 -0.0004 0.0061

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