GENERAL INFO

Title: 000076478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 22 O 3 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: -870.462693525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4725 -0.0215 1.6439 1.7106

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7217 -77.7871 -98.0102 -0.0108 3.5575 0.2630

JOB |

Energies

Energy Value Units
SCF Done: -870.462698885 Eh
Zero-point correction 0.300649 Eh
Thermal correction to Energy 0.320245 Eh
Thermal correction to Enthalpy 0.321189 Eh
Thermal correction to Gibbs Free Energy 0.248549 Eh
Sum of electronic and zero-point Energies -870.162049 Eh
Sum of electronic and thermal Energies -870.142454 Eh
Sum of electronic and thermal Enthalpies -870.141510 Eh
Sum of electronic and thermal Free Energies -870.214149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4627 0.0000 1.6469 1.7106

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5647 -77.7835 -98.1079 0.0148 -3.2796 0.0114

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