GENERAL INFO

Title: 000256838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H22O2Si
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: -833.362551503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5945 1.1623 -1.2392 1.8000

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5138 -87.2287 -95.5875 0.0111 0.0886 3.5479

JOB |

Energies

Energy Value Units
SCF Done: -833.362570875 Eh
Zero-point correction 0.299226 Eh
Thermal correction to Energy 0.318293 Eh
Thermal correction to Enthalpy 0.319237 Eh
Thermal correction to Gibbs Free Energy 0.252230 Eh
Sum of electronic and zero-point Energies -833.063345 Eh
Sum of electronic and thermal Energies -833.044278 Eh
Sum of electronic and thermal Enthalpies -833.043334 Eh
Sum of electronic and thermal Free Energies -833.110341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5592 -1.2311 -1.1884 1.8001

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6800 -87.5442 -95.3923 0.2935 0.1567 -3.8187

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