GENERAL INFO

Title: int5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328102
Program: Gaussian 16 EM64L-G16RevC.01
Author: Oliveira, Daniel
Formula: C27H26N4O6Pd
Calculation type: Geometry optimization Minimum
Method(s): RM06L
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent 2-Methyl-1-Propanol
Eps= 16.777000
Eps(inf)= 1.947420

JOB |

Energies

Energy Value Units
SCF Done: -1841.55570280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1712 -4.1680 14.4574 18.1616

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8109 -208.0289 -253.3379 15.0264 -38.9409 9.7795

JOB |

Energies

Energy Value Units
SCF Done: -1841.55570280 Eh
Zero-point correction 0.495780 Eh
Thermal correction to Energy 0.531893 Eh
Thermal correction to Enthalpy 0.532837 Eh
Thermal correction to Gibbs Free Energy 0.426602 Eh
Sum of electronic and zero-point Energies -1841.059923 Eh
Sum of electronic and thermal Energies -1841.023810 Eh
Sum of electronic and thermal Enthalpies -1841.022866 Eh
Sum of electronic and thermal Free Energies -1841.129101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1713 -4.1680 14.4574 18.1616

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8108 -208.0288 -253.3379 15.0263 -38.9409 9.7795

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