GENERAL INFO

Title: 000113434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 O 5 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: -823.366282613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7801 0.6707 0.8720 1.3486

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8663 -61.5735 -62.5278 -0.1152 4.5871 -1.8123

JOB |

Energies

Energy Value Units
SCF Done: -823.366161498 Eh
Zero-point correction 0.146834 Eh
Thermal correction to Energy 0.160687 Eh
Thermal correction to Enthalpy 0.161631 Eh
Thermal correction to Gibbs Free Energy 0.105210 Eh
Sum of electronic and zero-point Energies -823.219327 Eh
Sum of electronic and thermal Energies -823.205474 Eh
Sum of electronic and thermal Enthalpies -823.204530 Eh
Sum of electronic and thermal Free Energies -823.260951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7380 0.3046 1.0880 1.3495

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2036 -60.4371 -63.2923 -0.1324 3.6042 -1.6098

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