GENERAL INFO

Title: Reactants_S
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32229
Program: Gaussian 16 AM64L-G16RevA.03
Author: Villar-Yanez, Alba
Formula: C39H49NO6PAg
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: -2507.50599312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7084 1.2347 8.6359 13.8120

Quadrupole moment

XX YY ZZ XY XZ YZ
-308.8931 -295.6145 -296.8243 14.8530 11.1098 -6.0218

JOB |

Energies

Energy Value Units
SCF Done: -2507.50599312 Eh
Zero-point correction 0.817620 Eh
Thermal correction to Energy 0.869166 Eh
Thermal correction to Enthalpy 0.870110 Eh
Thermal correction to Gibbs Free Energy 0.726871 Eh
Sum of electronic and zero-point Energies -2506.688373 Eh
Sum of electronic and thermal Energies -2506.636828 Eh
Sum of electronic and thermal Enthalpies -2506.635883 Eh
Sum of electronic and thermal Free Energies -2506.779123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7084 1.2347 8.6359 13.8120

Quadrupole moment

XX YY ZZ XY XZ YZ
-308.8931 -295.6145 -296.8243 14.8530 11.1098 -6.0218

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