GENERAL INFO

Title: Int5(1-A)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319789
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alves, Erick
Formula: C17H22N2O4Pd
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: -1198.54634109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1683 3.1091 4.0881 14.1345

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5492 -138.9090 -149.4065 -24.1542 2.2211 -2.3821

JOB |

Energies

Energy Value Units
SCF Done: -1198.54634109 Eh
Zero-point correction 0.367305 Eh
Thermal correction to Energy 0.393851 Eh
Thermal correction to Enthalpy 0.394795 Eh
Thermal correction to Gibbs Free Energy 0.308176 Eh
Sum of electronic and zero-point Energies -1198.179036 Eh
Sum of electronic and thermal Energies -1198.152490 Eh
Sum of electronic and thermal Enthalpies -1198.151546 Eh
Sum of electronic and thermal Free Energies -1198.238165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1683 3.1091 4.0881 14.1345

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5492 -138.9090 -149.4065 -24.1542 2.2211 -2.3821

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