GENERAL INFO

Title: 000017318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -1057.60097938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2245 -0.0135 -0.2726 1.2545

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9204 -92.4511 -115.2726 0.0933 15.8347 -0.0091

JOB |

Energies

Energy Value Units
SCF Done: -1057.60097764 Eh
Zero-point correction 0.290842 Eh
Thermal correction to Energy 0.312985 Eh
Thermal correction to Enthalpy 0.313929 Eh
Thermal correction to Gibbs Free Energy 0.233694 Eh
Sum of electronic and zero-point Energies -1057.310136 Eh
Sum of electronic and thermal Energies -1057.287993 Eh
Sum of electronic and thermal Enthalpies -1057.287049 Eh
Sum of electronic and thermal Free Energies -1057.367283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2220 0.0218 0.2823 1.2544

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3908 -92.4569 -115.5301 -0.2934 -15.7443 -0.3475

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