GENERAL INFO

Title: 1_Int0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fernández, Víctor
Formula: C 16 H 16 N 5 O 2 Pt 1
Calculation type: Geometry optimization Minimum
Method(s): UM06
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: -1161.76642489 Eh

Spin

S^2

S**2 before annihilation = 0.9855

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.9764 1.7724 2.0516 14.2369

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3697 -73.3949 -155.7003 -1.8750 -12.1545 -0.3847

JOB |

Energies

Energy Value Units
SCF Done: -1161.76642489 Eh
Zero-point correction 0.305069 Eh
Thermal correction to Energy 0.327537 Eh
Thermal correction to Enthalpy 0.328481 Eh
Thermal correction to Gibbs Free Energy 0.253597 Eh
Sum of electronic and zero-point Energies -1161.461355 Eh
Sum of electronic and thermal Energies -1161.438888 Eh
Sum of electronic and thermal Enthalpies -1161.437943 Eh
Sum of electronic and thermal Free Energies -1161.512828 Eh

Spin

S^2

S**2 before annihilation = 0.9855

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.9655 1.7284 2.1031 14.2284

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1666 -73.3681 -155.7884 -1.8346 -12.2906 -0.4781

Report data Creative Commons License
This HTML file Creative Commons License