GENERAL INFO

Title: DA_S
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32215
Program: Gaussian 16 AM64L-G16RevA.03
Author: Villar-Yanez, Alba
Formula: C37H45NO4PAg
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE - Grimme-D3(BJ)
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: -2278.68013617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7195 7.7736 -2.1878 14.2324

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.4713 -288.2319 -269.7873 43.1991 -9.8149 5.9397

JOB |

Energies

Energy Value Units
SCF Done: -2278.68013617 Eh
Zero-point correction 0.758337 Eh
Thermal correction to Energy 0.801538 Eh
Thermal correction to Enthalpy 0.802483 Eh
Thermal correction to Gibbs Free Energy 0.676458 Eh
Sum of electronic and zero-point Energies -2277.921799 Eh
Sum of electronic and thermal Energies -2277.878598 Eh
Sum of electronic and thermal Enthalpies -2277.877654 Eh
Sum of electronic and thermal Free Energies -2278.003678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7195 7.7736 -2.1878 14.2325

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.4714 -288.2319 -269.7873 43.1991 -9.8150 5.9397

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