GENERAL INFO

Title: 000090091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 30 O 5 Si 2
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: -1467.18216633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5680 -1.6413 0.2451 1.7540

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1479 -128.9831 -148.7537 11.0649 -11.6047 5.2300

JOB |

Energies

Energy Value Units
SCF Done: -1467.18213674 Eh
Zero-point correction 0.416351 Eh
Thermal correction to Energy 0.445965 Eh
Thermal correction to Enthalpy 0.446909 Eh
Thermal correction to Gibbs Free Energy 0.347639 Eh
Sum of electronic and zero-point Energies -1466.765785 Eh
Sum of electronic and thermal Energies -1466.736172 Eh
Sum of electronic and thermal Enthalpies -1466.735228 Eh
Sum of electronic and thermal Free Energies -1466.834498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6563 1.5945 -0.3266 1.7550

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9734 -130.1849 -148.0332 -10.4045 12.6465 4.8884

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