GENERAL INFO

Title: 000261118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H20OSi
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: -1289.78773469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5246 -1.1016 -0.3372 1.9110

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2518 -145.6887 -145.0134 -5.3872 -0.9618 -1.9627

JOB |

Energies

Energy Value Units
SCF Done: -1289.78769729 Eh
Zero-point correction 0.362001 Eh
Thermal correction to Energy 0.384828 Eh
Thermal correction to Enthalpy 0.385772 Eh
Thermal correction to Gibbs Free Energy 0.305664 Eh
Sum of electronic and zero-point Energies -1289.425696 Eh
Sum of electronic and thermal Energies -1289.402869 Eh
Sum of electronic and thermal Enthalpies -1289.401925 Eh
Sum of electronic and thermal Free Energies -1289.482034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7584 -0.1864 1.7433 1.9102

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9085 -150.6938 -142.2255 -4.6699 -1.9755 -0.9732

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