GENERAL INFO

Title: int3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328104
Program: Gaussian 16 EM64L-G16RevC.01
Author: Oliveira, Daniel
Formula: C29H30N4O8Pd
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: -2070.45830842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0130 4.4019 2.6504 13.0657

Quadrupole moment

XX YY ZZ XY XZ YZ
-356.9928 -236.8348 -246.8667 -48.7076 21.9299 0.4942

JOB |

Energies

Energy Value Units
SCF Done: -2070.45830842 Eh
Zero-point correction 0.558064 Eh
Thermal correction to Energy 0.600769 Eh
Thermal correction to Enthalpy 0.601713 Eh
Thermal correction to Gibbs Free Energy 0.474984 Eh
Sum of electronic and zero-point Energies -2069.900244 Eh
Sum of electronic and thermal Energies -2069.857540 Eh
Sum of electronic and thermal Enthalpies -2069.856596 Eh
Sum of electronic and thermal Free Energies -2069.983325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0130 4.4019 2.6504 13.0657

Quadrupole moment

XX YY ZZ XY XZ YZ
-356.9927 -236.8347 -246.8667 -48.7076 21.9299 0.4942

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