GENERAL INFO

Title: 000262826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20O3Si
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: -1173.67414238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7570 0.2540 -0.2991 0.8527

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4229 -122.6765 -131.2074 -8.4014 -5.9546 2.4106

JOB |

Energies

Energy Value Units
SCF Done: -1173.67410932 Eh
Zero-point correction 0.324348 Eh
Thermal correction to Energy 0.346788 Eh
Thermal correction to Enthalpy 0.347732 Eh
Thermal correction to Gibbs Free Energy 0.268899 Eh
Sum of electronic and zero-point Energies -1173.349762 Eh
Sum of electronic and thermal Energies -1173.327321 Eh
Sum of electronic and thermal Enthalpies -1173.326377 Eh
Sum of electronic and thermal Free Energies -1173.405210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7872 -0.0732 0.3175 0.8520

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4001 -124.7532 -131.5227 7.8519 4.8762 0.2283

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