GENERAL INFO

Title: 1_TSD
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9247
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: -1161.74941391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3208 -0.0908 -9.4264 9.7084

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2514 -64.2472 -97.3722 12.6376 20.1998 -0.6457

JOB |

Energies

Energy Value Units
SCF Done: -1161.74941391 Eh
Zero-point correction 0.304868 Eh
Thermal correction to Energy 0.325859 Eh
Thermal correction to Enthalpy 0.326803 Eh
Thermal correction to Gibbs Free Energy 0.255845 Eh
Sum of electronic and zero-point Energies -1161.444546 Eh
Sum of electronic and thermal Energies -1161.423555 Eh
Sum of electronic and thermal Enthalpies -1161.422611 Eh
Sum of electronic and thermal Free Energies -1161.493569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2694 -0.7841 -8.1323 8.7999

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4684 -64.6172 -97.7212 12.2416 21.8048 -1.7197

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