GENERAL INFO

Title: 000298152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24Si
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: -1140.89732137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0383 -0.0577 -0.3475 0.3544

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1254 -136.3173 -141.7493 0.3842 0.2071 0.4576

JOB |

Energies

Energy Value Units
SCF Done: -1140.89720181 Eh
Zero-point correction 0.385782 Eh
Thermal correction to Energy 0.408132 Eh
Thermal correction to Enthalpy 0.409076 Eh
Thermal correction to Gibbs Free Energy 0.333659 Eh
Sum of electronic and zero-point Energies -1140.511419 Eh
Sum of electronic and thermal Energies -1140.489070 Eh
Sum of electronic and thermal Enthalpies -1140.488126 Eh
Sum of electronic and thermal Free Energies -1140.563543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0207 0.0375 0.3510 0.3536

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0176 -136.4935 -141.8009 -0.5643 -0.1763 0.7685

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