GENERAL INFO

Title: 000014025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 24 O 6 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: -1173.12235866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2938 0.6683 3.1232 3.2074

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4667 -105.4431 -110.7591 10.2452 6.4801 4.0120

JOB |

Energies

Energy Value Units
SCF Done: -1173.12226876 Eh
Zero-point correction 0.346402 Eh
Thermal correction to Energy 0.371076 Eh
Thermal correction to Enthalpy 0.372020 Eh
Thermal correction to Gibbs Free Energy 0.288066 Eh
Sum of electronic and zero-point Energies -1172.775867 Eh
Sum of electronic and thermal Energies -1172.751193 Eh
Sum of electronic and thermal Enthalpies -1172.750249 Eh
Sum of electronic and thermal Free Energies -1172.834203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1741 2.5428 -1.9465 3.2070

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3281 -109.2175 -112.7757 -8.4776 0.7518 0.2955

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