GENERAL INFO

Title: int2b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322317
Program: Gaussian 16 EM64L-G16RevC.01
Author: Oliveira, Daniel
Formula: C11H12O5Pd
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: -929.890872575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0066 -8.1389 0.2875 8.1440

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7145 -93.6525 -112.1953 11.8584 -10.3736 6.1154

JOB |

Energies

Energy Value Units
SCF Done: -929.890872575 Eh
Zero-point correction 0.213669 Eh
Thermal correction to Energy 0.232584 Eh
Thermal correction to Enthalpy 0.233528 Eh
Thermal correction to Gibbs Free Energy 0.163136 Eh
Sum of electronic and zero-point Energies -929.677204 Eh
Sum of electronic and thermal Energies -929.658289 Eh
Sum of electronic and thermal Enthalpies -929.657345 Eh
Sum of electronic and thermal Free Energies -929.727737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0066 -8.1389 0.2875 8.1440

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7144 -93.6525 -112.1953 11.8585 -10.3736 6.1154

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