GENERAL INFO

Title: 1_TS1b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fernández, Víctor
Formula: C 16 H 16 N 5 O 2 Pt 1
Calculation type: Geometry optimization TS
Method(s): RM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

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: -1161.73611261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.9390 0.9296 3.0646 20.1946

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6738 -66.3842 -156.7618 -2.1294 -2.3675 1.8621

JOB |

Energies

Energy Value Units
SCF Done: -1161.73611261 Eh
Zero-point correction 0.304963 Eh
Thermal correction to Energy 0.326145 Eh
Thermal correction to Enthalpy 0.327089 Eh
Thermal correction to Gibbs Free Energy 0.255665 Eh
Sum of electronic and zero-point Energies -1161.431150 Eh
Sum of electronic and thermal Energies -1161.409968 Eh
Sum of electronic and thermal Enthalpies -1161.409024 Eh
Sum of electronic and thermal Free Energies -1161.480448 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.8430 0.9405 2.5613 20.0298

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4084 -66.7220 -156.5052 -2.1398 -2.2600 1.7755

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