GENERAL INFO

Title: Int10_6-members
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319954
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alves, Erick
Formula: C16H15NO4Pd
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: -1101.55243495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1874 0.3016 -1.3223 8.2990

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4197 -136.6050 -124.0548 -2.4690 -6.0172 -2.0129

JOB |

Energies

Energy Value Units
SCF Done: -1101.55243495 Eh
Zero-point correction 0.280971 Eh
Thermal correction to Energy 0.302292 Eh
Thermal correction to Enthalpy 0.303236 Eh
Thermal correction to Gibbs Free Energy 0.228551 Eh
Sum of electronic and zero-point Energies -1101.271464 Eh
Sum of electronic and thermal Energies -1101.250143 Eh
Sum of electronic and thermal Enthalpies -1101.249199 Eh
Sum of electronic and thermal Free Energies -1101.323884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1874 0.3016 -1.3223 8.2990

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4197 -136.6050 -124.0548 -2.4690 -6.0172 -2.0129

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