GENERAL INFO

Title: TS1_gas
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fernández, Víctor
Formula: C 38 H 44 N 1 O 2 Si 1
Calculation type: Geometry optimization TS
Method(s): ONIOM M062X UFF
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1 1 1 1 1

QM/MM section

JOB |

Energies

Energy Value Units
SCF Done: -983.264095149 Eh
low model 0.207154286669 Eh
high model -983.264095149111 Eh
low real 0.278312232371 Eh
Oniom : Extrapolated energy -983.192937203409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9891 5.5758 -15.4427 18.7182

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0184 -121.3051 -52.7309 5.5142 -21.8650 -17.9830

JOB |

Energies

Energy Value Units
SCF Done: -983.264095149 Eh
low model 0.207154286669 Eh
high model -983.264095149126 Eh
low real 0.278312232371 Eh
Oniom : Extrapolated energy -983.192937203424 Eh
Zero-point correction 0.753666 Eh
Thermal correction to Energy 0.791140 Eh
Thermal correction to Enthalpy 0.792084 Eh
Thermal correction to Gibbs Free Energy 0.685517 Eh
Sum of electronic and zero-point Energies -982.439271 Eh
Sum of electronic and thermal Energies -982.401797 Eh
Sum of electronic and thermal Enthalpies -982.400853 Eh
Sum of electronic and thermal Free Energies -982.507420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3607 5.7067 -14.7831 17.9166

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8743 -118.4256 -58.2505 3.5429 -21.7237 -15.8405

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