GENERAL INFO

Title: 000233881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H26Si
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: -1332.37966207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4703 0.2293 0.5297 0.7445

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5327 -168.1350 -168.1498 4.9985 5.2434 4.8031

JOB |

Energies

Energy Value Units
SCF Done: -1332.37962268 Eh
Zero-point correction 0.440717 Eh
Thermal correction to Energy 0.466327 Eh
Thermal correction to Enthalpy 0.467271 Eh
Thermal correction to Gibbs Free Energy 0.379973 Eh
Sum of electronic and zero-point Energies -1331.938905 Eh
Sum of electronic and thermal Energies -1331.913296 Eh
Sum of electronic and thermal Enthalpies -1331.912352 Eh
Sum of electronic and thermal Free Energies -1331.999650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4912 0.2340 0.5074 0.7440

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0824 -168.0495 -168.6992 5.2193 4.9157 4.5731

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