GENERAL INFO

Title: TS-D-E
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fondevila, Adiran J. De Aguirre
Formula: C19H15N5O2Pt
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: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Chloroform
Eps= 4.711300
Eps(inf)= 2.090627

JOB |

Energies

Energy Value Units
SCF Done: -1275.60360048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2216 0.6153 -1.6519 3.6724

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1155 -123.7874 -161.5104 -2.6276 11.3857 1.7484

JOB |

Energies

Energy Value Units
SCF Done: -1275.60360048 Eh
Zero-point correction 0.313300 Eh
Thermal correction to Energy 0.334940 Eh
Thermal correction to Enthalpy 0.335884 Eh
Thermal correction to Gibbs Free Energy 0.262078 Eh
Sum of electronic and zero-point Energies -1275.290301 Eh
Sum of electronic and thermal Energies -1275.268661 Eh
Sum of electronic and thermal Enthalpies -1275.267717 Eh
Sum of electronic and thermal Free Energies -1275.341522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2216 0.6153 -1.6519 3.6724

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1155 -123.7874 -161.5104 -2.6276 11.3857 1.7484

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