GENERAL INFO

Title: TS3_gas_
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fernández, Víctor
Formula: C 38 H 44 N 1 O 2 Si 1
Calculation type: Single point Structure
Method(s): ONIOM M062X UFF
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1 1 1 1 1

QM/MM section

JOB |

Energies

Energy Value Units
SCF Done: -983.303119139 Eh
low model 6.549733005426 Eh
high model -983.303119139170 Eh
low real 6.630995083571 Eh
Oniom : Extrapolated energy -983.221857061025 Eh
Zero-point correction 0.753395 Eh
Thermal correction to Energy 0.789515 Eh
Thermal correction to Enthalpy 0.790459 Eh
Thermal correction to Gibbs Free Energy 0.684901 Eh
Sum of electronic and zero-point Energies -982.468462 Eh
Sum of electronic and thermal Energies -982.432342 Eh
Sum of electronic and thermal Enthalpies -982.431398 Eh
Sum of electronic and thermal Free Energies -982.536956 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4669 0.3577 -1.1066 1.2532

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9906 -128.6157 -102.8377 3.7362 8.2144 2.3503

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