GENERAL INFO

Title: 000103966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 O 8 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: -1397.29449563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1073 -0.0541 2.9143 2.9167

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4708 -133.6778 -133.7658 -0.2224 18.8545 -0.0677

JOB |

Energies

Energy Value Units
SCF Done: -1397.29449530 Eh
Zero-point correction 0.318304 Eh
Thermal correction to Energy 0.345780 Eh
Thermal correction to Enthalpy 0.346724 Eh
Thermal correction to Gibbs Free Energy 0.253080 Eh
Sum of electronic and zero-point Energies -1396.976191 Eh
Sum of electronic and thermal Energies -1396.948715 Eh
Sum of electronic and thermal Enthalpies -1396.947771 Eh
Sum of electronic and thermal Free Energies -1397.041415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1117 0.0540 2.9141 2.9167

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5500 -133.6799 -133.8671 -0.2185 -19.1385 -0.0236

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