GENERAL INFO

Title: 000104626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 O 2 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: -1099.61806882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7846 0.8301 0.1221 1.1487

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4901 -123.8067 -118.1819 -0.7029 1.8258 5.6536

JOB |

Energies

Energy Value Units
SCF Done: -1099.61799772 Eh
Zero-point correction 0.336127 Eh
Thermal correction to Energy 0.360569 Eh
Thermal correction to Enthalpy 0.361513 Eh
Thermal correction to Gibbs Free Energy 0.280514 Eh
Sum of electronic and zero-point Energies -1099.281871 Eh
Sum of electronic and thermal Energies -1099.257429 Eh
Sum of electronic and thermal Enthalpies -1099.256485 Eh
Sum of electronic and thermal Free Energies -1099.337484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8494 0.7674 -0.0887 1.1482

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8226 -122.8316 -119.8539 -0.0218 1.9800 5.9128

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