GENERAL INFO

Title: 000066104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 20 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: -1214.61523524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0029 -0.0149 0.0111 0.0188

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8634 -143.2434 -143.2256 -0.0934 0.2906 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -1214.61515754 Eh
Zero-point correction 0.358003 Eh
Thermal correction to Energy 0.379807 Eh
Thermal correction to Enthalpy 0.380751 Eh
Thermal correction to Gibbs Free Energy 0.303751 Eh
Sum of electronic and zero-point Energies -1214.257155 Eh
Sum of electronic and thermal Energies -1214.235351 Eh
Sum of electronic and thermal Enthalpies -1214.234407 Eh
Sum of electronic and thermal Free Energies -1214.311406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0036 -0.0128 -0.0124 0.0182

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8494 -143.2453 -143.2414 -0.2400 -0.0403 -0.0054

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