GENERAL INFO

Title: 1_P
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9275
Program: Gaussian 09 EM64L-G09RevA.02
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
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1161.85797794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.7038 0.8763 1.7720 20.7980

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.5037 -53.2823 -155.0930 -1.0346 -14.1189 0.3303

JOB |

Energies

Energy Value Units
SCF Done: -1161.85797794 Eh
Zero-point correction 0.308958 Eh
Thermal correction to Energy 0.330282 Eh
Thermal correction to Enthalpy 0.331226 Eh
Thermal correction to Gibbs Free Energy 0.258705 Eh
Sum of electronic and zero-point Energies -1161.549020 Eh
Sum of electronic and thermal Energies -1161.527696 Eh
Sum of electronic and thermal Enthalpies -1161.526752 Eh
Sum of electronic and thermal Free Energies -1161.599273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.2454 0.8614 1.1178 16.3066

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8056 -68.8728 -160.2321 -2.9213 -14.1155 -1.0353

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