GENERAL INFO

Title: 000280156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H22Si
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: -1253.87137745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4533 -0.0783 -0.1929 0.4988

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6106 -148.8805 -150.6958 1.3556 0.5690 -0.0343

JOB |

Energies

Energy Value Units
SCF Done: -1253.87133847 Eh
Zero-point correction 0.384765 Eh
Thermal correction to Energy 0.408564 Eh
Thermal correction to Enthalpy 0.409508 Eh
Thermal correction to Gibbs Free Energy 0.326480 Eh
Sum of electronic and zero-point Energies -1253.486574 Eh
Sum of electronic and thermal Energies -1253.462775 Eh
Sum of electronic and thermal Enthalpies -1253.461830 Eh
Sum of electronic and thermal Free Energies -1253.544858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4569 0.1194 0.1617 0.4992

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6801 -148.8866 -150.6499 -1.4774 -0.1660 -0.3761

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