GENERAL INFO

Title: 000087261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 O 5 Si 5
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: -2411.43879505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3326 -0.2792 -0.0690 0.4397

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3924 -180.5299 -178.7901 -0.8658 -2.2029 -1.1398

JOB |

Energies

Energy Value Units
SCF Done: -2411.43873715 Eh
Zero-point correction 0.421312 Eh
Thermal correction to Energy 0.459289 Eh
Thermal correction to Enthalpy 0.460233 Eh
Thermal correction to Gibbs Free Energy 0.347733 Eh
Sum of electronic and zero-point Energies -2411.017425 Eh
Sum of electronic and thermal Energies -2410.979448 Eh
Sum of electronic and thermal Enthalpies -2410.978504 Eh
Sum of electronic and thermal Free Energies -2411.091004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2002 0.3908 0.0059 0.4391

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7480 -180.9568 -178.0115 0.8346 1.9277 1.6109

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