GENERAL INFO

Title: 000100924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 O 5 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: -980.316139096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2980 -0.0822 -0.0514 1.3016

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7973 -79.0448 -103.1007 0.6737 16.4641 -0.1153

JOB |

Energies

Energy Value Units
SCF Done: -980.316130502 Eh
Zero-point correction 0.258059 Eh
Thermal correction to Energy 0.278140 Eh
Thermal correction to Enthalpy 0.279085 Eh
Thermal correction to Gibbs Free Energy 0.203571 Eh
Sum of electronic and zero-point Energies -980.058072 Eh
Sum of electronic and thermal Energies -980.037990 Eh
Sum of electronic and thermal Enthalpies -980.037046 Eh
Sum of electronic and thermal Free Energies -980.112560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2960 0.1034 -0.0626 1.3016

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9871 -79.0824 -103.4037 1.0733 -16.3125 0.7013

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