GENERAL INFO

Title: 000035888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 O 3 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: -1715.72346462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1740 0.3760 -0.5770 0.7103

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8149 -141.9330 -146.8298 4.0270 0.0897 0.0992

JOB |

Energies

Energy Value Units
SCF Done: -1715.72329965 Eh
Zero-point correction 0.341525 Eh
Thermal correction to Energy 0.366526 Eh
Thermal correction to Enthalpy 0.367470 Eh
Thermal correction to Gibbs Free Energy 0.284935 Eh
Sum of electronic and zero-point Energies -1715.381775 Eh
Sum of electronic and thermal Energies -1715.356774 Eh
Sum of electronic and thermal Enthalpies -1715.355830 Eh
Sum of electronic and thermal Free Energies -1715.438365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0936 0.3750 0.5961 0.7105

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3431 -140.1940 -146.7947 -3.5831 -0.1420 0.3936

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