GENERAL INFO

Title: 1_TS2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9242
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: -1161.72755759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6415 -2.6811 -8.7404 11.9153

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2007 -123.5771 -97.6956 -31.7360 -12.0539 5.3606

JOB |

Energies

Energy Value Units
SCF Done: -1161.72755759 Eh
Zero-point correction 0.304915 Eh
Thermal correction to Energy 0.326466 Eh
Thermal correction to Enthalpy 0.327410 Eh
Thermal correction to Gibbs Free Energy 0.254714 Eh
Sum of electronic and zero-point Energies -1161.422643 Eh
Sum of electronic and thermal Energies -1161.401091 Eh
Sum of electronic and thermal Enthalpies -1161.400147 Eh
Sum of electronic and thermal Free Energies -1161.472843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4046 -3.4347 -9.6161 12.0534

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5107 -123.6129 -96.8385 -34.9595 -14.1290 5.4984

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