GENERAL INFO

Title: 000188554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 O 3 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: -1405.54963550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4751 -2.1001 0.5831 3.2980

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2944 -152.0867 -168.4983 -10.5761 -2.1344 -0.5886

JOB |

Energies

Energy Value Units
SCF Done: -1405.54960279 Eh
Zero-point correction 0.425031 Eh
Thermal correction to Energy 0.453116 Eh
Thermal correction to Enthalpy 0.454060 Eh
Thermal correction to Gibbs Free Energy 0.361146 Eh
Sum of electronic and zero-point Energies -1405.124572 Eh
Sum of electronic and thermal Energies -1405.096487 Eh
Sum of electronic and thermal Enthalpies -1405.095543 Eh
Sum of electronic and thermal Free Energies -1405.188456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5609 -1.9168 -0.8031 3.2981

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7692 -151.4088 -168.0220 11.9547 -3.3083 0.4183

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