GENERAL INFO

Title: 000086516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 O 4 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: -943.178845085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1122 1.1325 0.3391 2.4205

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2529 -91.5336 -89.5356 7.6902 2.3247 -0.4077

JOB |

Energies

Energy Value Units
SCF Done: -943.178801973 Eh
Zero-point correction 0.263079 Eh
Thermal correction to Energy 0.281335 Eh
Thermal correction to Enthalpy 0.282279 Eh
Thermal correction to Gibbs Free Energy 0.213932 Eh
Sum of electronic and zero-point Energies -942.915723 Eh
Sum of electronic and thermal Energies -942.897467 Eh
Sum of electronic and thermal Enthalpies -942.896523 Eh
Sum of electronic and thermal Free Energies -942.964870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2038 0.5816 0.8139 2.4202

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1294 -90.3593 -89.3185 3.7402 7.9848 -0.8611

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