GENERAL INFO

Title: 3_TS1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fernández, Víctor
Formula: C 16 H 14 N 3 O 2 Pt 1
Calculation type: Geometry optimization Minimum
Method(s): RM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Frozen section

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1051.05777702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-23.7166 2.2956 -5.1592 24.3795

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7749 -47.6082 -152.3524 -1.5695 -10.6959 0.9597

JOB |

Energies

Energy Value Units
SCF Done: -1051.05777702 Eh
Zero-point correction 0.270957 Eh
Thermal correction to Energy 0.289709 Eh
Thermal correction to Enthalpy 0.290653 Eh
Thermal correction to Gibbs Free Energy 0.223425 Eh
Sum of electronic and zero-point Energies -1050.786820 Eh
Sum of electronic and thermal Energies -1050.768068 Eh
Sum of electronic and thermal Enthalpies -1050.767124 Eh
Sum of electronic and thermal Free Energies -1050.834352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-23.1166 -1.6801 -2.3196 23.2934

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8020 -53.4424 -145.2718 -4.6542 -4.9402 -1.3382

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