GENERAL INFO

Title: 000262892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20O2Si
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: -946.317306072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9840 -1.5167 -0.3748 1.8464

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8080 -104.3827 -107.4293 1.4323 0.6554 -2.2253

JOB |

Energies

Energy Value Units
SCF Done: -946.317297941 Eh
Zero-point correction 0.296760 Eh
Thermal correction to Energy 0.316507 Eh
Thermal correction to Enthalpy 0.317451 Eh
Thermal correction to Gibbs Free Energy 0.245234 Eh
Sum of electronic and zero-point Energies -946.020538 Eh
Sum of electronic and thermal Energies -946.000791 Eh
Sum of electronic and thermal Enthalpies -945.999847 Eh
Sum of electronic and thermal Free Energies -946.072064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9600 1.5334 -0.3696 1.8465

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1439 -104.7367 -107.3659 1.3901 -0.7994 2.2343

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