GENERAL INFO

Title: Int12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319796
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alves, Erick
Formula: C23H27NO6Pd
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 Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1525.64986435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5666 -4.3254 2.2872 5.5252

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0591 -156.9639 -191.0142 -8.7075 7.9545 6.3199

JOB |

Energies

Energy Value Units
SCF Done: -1525.64986435 Eh
Zero-point correction 0.466782 Eh
Thermal correction to Energy 0.497094 Eh
Thermal correction to Enthalpy 0.498039 Eh
Thermal correction to Gibbs Free Energy 0.404436 Eh
Sum of electronic and zero-point Energies -1525.183082 Eh
Sum of electronic and thermal Energies -1525.152770 Eh
Sum of electronic and thermal Enthalpies -1525.151826 Eh
Sum of electronic and thermal Free Energies -1525.245428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5666 -4.3254 2.2872 5.5252

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0591 -156.9639 -191.0142 -8.7075 7.9546 6.3199

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