GENERAL INFO

Title: 000144792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 24 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: -1413.35571236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5250 -1.2555 -0.1853 1.3734

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2487 -113.5010 -113.7220 1.0264 -0.1470 0.0187

JOB |

Energies

Energy Value Units
SCF Done: -1413.35560812 Eh
Zero-point correction 0.316781 Eh
Thermal correction to Energy 0.338748 Eh
Thermal correction to Enthalpy 0.339692 Eh
Thermal correction to Gibbs Free Energy 0.264020 Eh
Sum of electronic and zero-point Energies -1413.038827 Eh
Sum of electronic and thermal Energies -1413.016860 Eh
Sum of electronic and thermal Enthalpies -1413.015916 Eh
Sum of electronic and thermal Free Energies -1413.091588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5617 -1.2536 -0.0047 1.3737

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2730 -113.6711 -113.7504 -1.1035 0.0149 -0.0070

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