GENERAL INFO

Title: 000029059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 O 2 Si 3
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: -1528.74297747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0653 0.6203 -0.3452 0.7129

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6508 -125.8360 -128.4285 -0.8827 1.2066 0.5951

JOB |

Energies

Energy Value Units
SCF Done: -1528.74295957 Eh
Zero-point correction 0.356929 Eh
Thermal correction to Energy 0.384024 Eh
Thermal correction to Enthalpy 0.384969 Eh
Thermal correction to Gibbs Free Energy 0.295725 Eh
Sum of electronic and zero-point Energies -1528.386030 Eh
Sum of electronic and thermal Energies -1528.358935 Eh
Sum of electronic and thermal Enthalpies -1528.357991 Eh
Sum of electronic and thermal Free Energies -1528.447235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1205 0.6065 0.3560 0.7135

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3644 -125.8511 -128.4750 1.6652 1.2809 -0.6272

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