GENERAL INFO

Title: 000244565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22OSi
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: -1176.83939066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3575 -1.6322 -1.0159 1.9555

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6139 -128.2577 -137.6108 1.7706 -3.3151 -0.6878

JOB |

Energies

Energy Value Units
SCF Done: -1176.83933528 Eh
Zero-point correction 0.362670 Eh
Thermal correction to Energy 0.386740 Eh
Thermal correction to Enthalpy 0.387684 Eh
Thermal correction to Gibbs Free Energy 0.303637 Eh
Sum of electronic and zero-point Energies -1176.476666 Eh
Sum of electronic and thermal Energies -1176.452595 Eh
Sum of electronic and thermal Enthalpies -1176.451651 Eh
Sum of electronic and thermal Free Energies -1176.535698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0566 1.3023 -1.0050 1.9551

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9401 -129.5441 -137.9948 0.4681 2.6538 -0.6101

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