GENERAL INFO

Title: 000187360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 O 1 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: -1099.55174353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7277 1.8081 0.8806 5.1377

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8647 -121.9726 -135.7646 2.7991 2.9218 2.3059

JOB |

Energies

Energy Value Units
SCF Done: -1099.55170204 Eh
Zero-point correction 0.330160 Eh
Thermal correction to Energy 0.350686 Eh
Thermal correction to Enthalpy 0.351630 Eh
Thermal correction to Gibbs Free Energy 0.280340 Eh
Sum of electronic and zero-point Energies -1099.221542 Eh
Sum of electronic and thermal Energies -1099.201016 Eh
Sum of electronic and thermal Enthalpies -1099.200072 Eh
Sum of electronic and thermal Free Energies -1099.271362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8457 -1.6993 0.1527 5.1373

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8891 -121.9079 -136.3647 1.8789 0.4752 0.3493

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