GENERAL INFO

Title: 000116905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 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: -1058.76089844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9052 0.0133 1.5230 1.7717

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0930 -95.6353 -103.4558 -1.7627 3.8180 -2.8448

JOB |

Energies

Energy Value Units
SCF Done: -1058.76088299 Eh
Zero-point correction 0.317446 Eh
Thermal correction to Energy 0.337364 Eh
Thermal correction to Enthalpy 0.338308 Eh
Thermal correction to Gibbs Free Energy 0.269365 Eh
Sum of electronic and zero-point Energies -1058.443437 Eh
Sum of electronic and thermal Energies -1058.423519 Eh
Sum of electronic and thermal Enthalpies -1058.422575 Eh
Sum of electronic and thermal Free Energies -1058.491518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6727 0.3240 -1.6066 1.7716

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8332 -95.1161 -103.1352 -1.0406 -3.0008 -3.6500

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