GENERAL INFO

Title: 1_D
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9254
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): 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: -1161.75195677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0422 -0.4386 -9.2558 9.7528

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5922 -62.7611 -104.3849 11.7606 22.7417 -1.3613

JOB |

Energies

Energy Value Units
SCF Done: -1161.75195677 Eh
Zero-point correction 0.306065 Eh
Thermal correction to Energy 0.327773 Eh
Thermal correction to Enthalpy 0.328717 Eh
Thermal correction to Gibbs Free Energy 0.256453 Eh
Sum of electronic and zero-point Energies -1161.445892 Eh
Sum of electronic and thermal Energies -1161.424184 Eh
Sum of electronic and thermal Enthalpies -1161.423240 Eh
Sum of electronic and thermal Free Energies -1161.495504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9336 -0.1563 -10.1673 10.3507

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4376 -62.2673 -106.8359 11.6612 20.2259 -0.9464

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