GENERAL INFO

Title: int4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328103
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: -1841.54696025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.7902 -3.3595 8.4956 19.1148

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1777 -207.7516 -270.7341 0.0428 -12.4567 8.0354

JOB |

Energies

Energy Value Units
SCF Done: -1841.54696025 Eh
Zero-point correction 0.494309 Eh
Thermal correction to Energy 0.530347 Eh
Thermal correction to Enthalpy 0.531291 Eh
Thermal correction to Gibbs Free Energy 0.425166 Eh
Sum of electronic and zero-point Energies -1841.052651 Eh
Sum of electronic and thermal Energies -1841.016613 Eh
Sum of electronic and thermal Enthalpies -1841.015669 Eh
Sum of electronic and thermal Free Energies -1841.121794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.7903 -3.3595 8.4956 19.1148

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1779 -207.7516 -270.7340 0.0428 -12.4567 8.0354

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