GENERAL INFO

Title: 000187364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 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: -1174.67183759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0170 2.8058 1.4914 3.1776

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9487 -136.6957 -135.5177 -0.5070 -1.0613 -4.9623

JOB |

Energies

Energy Value Units
SCF Done: -1174.67190983 Eh
Zero-point correction 0.333467 Eh
Thermal correction to Energy 0.354690 Eh
Thermal correction to Enthalpy 0.355634 Eh
Thermal correction to Gibbs Free Energy 0.283610 Eh
Sum of electronic and zero-point Energies -1174.338443 Eh
Sum of electronic and thermal Energies -1174.317220 Eh
Sum of electronic and thermal Enthalpies -1174.316275 Eh
Sum of electronic and thermal Free Energies -1174.388300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2186 -0.8799 -3.0439 3.1761

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2917 -130.5771 -141.8404 1.5152 -1.6066 -0.1266

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