GENERAL INFO

Title: 000081957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 27 N 1 Si 2
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: -1638.98616922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1138 0.2232 -0.0634 0.2584

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.2800 -174.8534 -171.1096 -4.0759 -1.7115 -0.1191

JOB |

Energies

Energy Value Units
SCF Done: -1638.98604973 Eh
Zero-point correction 0.448581 Eh
Thermal correction to Energy 0.477823 Eh
Thermal correction to Enthalpy 0.478768 Eh
Thermal correction to Gibbs Free Energy 0.383271 Eh
Sum of electronic and zero-point Energies -1638.537469 Eh
Sum of electronic and thermal Energies -1638.508226 Eh
Sum of electronic and thermal Enthalpies -1638.507282 Eh
Sum of electronic and thermal Free Energies -1638.602779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1608 0.2037 -0.0103 0.2597

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5608 -176.3350 -171.3553 -4.4352 -2.3502 -1.4256

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