GENERAL INFO

Title: 000100983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 O 7 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: -1325.62220943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4613 0.1867 -0.0399 0.4992

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1896 -125.2994 -127.0462 -6.3298 -7.4737 5.2438

JOB |

Energies

Energy Value Units
SCF Done: -1325.62210746 Eh
Zero-point correction 0.383031 Eh
Thermal correction to Energy 0.410911 Eh
Thermal correction to Enthalpy 0.411855 Eh
Thermal correction to Gibbs Free Energy 0.321045 Eh
Sum of electronic and zero-point Energies -1325.239077 Eh
Sum of electronic and thermal Energies -1325.211197 Eh
Sum of electronic and thermal Enthalpies -1325.210253 Eh
Sum of electronic and thermal Free Energies -1325.301062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4458 -0.1238 -0.1859 0.4986

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5655 -120.6031 -129.6093 -7.5288 3.0238 -4.2523

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