GENERAL INFO

Title: 000290608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H26N2O2Si
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: -1630.14529626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -0.0123 1.2183 1.2184

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5359 -170.9166 -204.4571 17.6840 0.1806 0.3534

JOB |

Energies

Energy Value Units
SCF Done: -1630.14516493 Eh
Zero-point correction 0.464291 Eh
Thermal correction to Energy 0.495187 Eh
Thermal correction to Enthalpy 0.496131 Eh
Thermal correction to Gibbs Free Energy 0.398417 Eh
Sum of electronic and zero-point Energies -1629.680874 Eh
Sum of electronic and thermal Energies -1629.649978 Eh
Sum of electronic and thermal Enthalpies -1629.649034 Eh
Sum of electronic and thermal Free Energies -1629.746748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0019 -0.0005 -1.2168 1.2168

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3748 -176.0700 -204.8019 -16.8594 0.0315 -0.0133

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