GENERAL INFO

Title: 000186272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20O2Si
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: -1174.66391416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5791 -1.0151 2.2830 2.5648

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9446 -139.4738 -131.7325 -0.3133 0.1129 5.3025

JOB |

Energies

Energy Value Units
SCF Done: -1174.66383718 Eh
Zero-point correction 0.332912 Eh
Thermal correction to Energy 0.354564 Eh
Thermal correction to Enthalpy 0.355508 Eh
Thermal correction to Gibbs Free Energy 0.282557 Eh
Sum of electronic and zero-point Energies -1174.330925 Eh
Sum of electronic and thermal Energies -1174.309273 Eh
Sum of electronic and thermal Enthalpies -1174.308329 Eh
Sum of electronic and thermal Free Energies -1174.381280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7834 -0.2890 -2.4257 2.5654

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1268 -132.2464 -136.8586 -4.7450 3.7025 5.9377

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