GENERAL INFO

Title: 1_R
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9255
Program: Gaussian 09 EM64L-G09RevA.02
Author: Fernández, Víctor
Formula: C 16 H 16 N 5 Pt 1
Calculation type: Geometry optimization Minimum
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
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1011.53613937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.6692 0.4613 1.2246 14.7274

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2174 -46.6658 -144.8349 -1.4789 -9.8065 0.1340

JOB |

Energies

Energy Value Units
SCF Done: -1011.53613937 Eh
Zero-point correction 0.299762 Eh
Thermal correction to Energy 0.319047 Eh
Thermal correction to Enthalpy 0.319991 Eh
Thermal correction to Gibbs Free Energy 0.253170 Eh
Sum of electronic and zero-point Energies -1011.236377 Eh
Sum of electronic and thermal Energies -1011.217093 Eh
Sum of electronic and thermal Enthalpies -1011.216149 Eh
Sum of electronic and thermal Free Energies -1011.282969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9991 0.7154 3.1904 11.4748

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5958 -58.2742 -152.0057 -1.2101 -5.1682 0.0408

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