GENERAL INFO

Title: Reactants_R
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32230
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: -2507.50044392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4904 6.5144 -6.7640 14.0797

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.5453 -304.6261 -308.3232 -9.0560 12.5878 -1.3464

JOB |

Energies

Energy Value Units
SCF Done: -2507.50044392 Eh
Zero-point correction 0.817088 Eh
Thermal correction to Energy 0.868810 Eh
Thermal correction to Enthalpy 0.869754 Eh
Thermal correction to Gibbs Free Energy 0.724261 Eh
Sum of electronic and zero-point Energies -2506.683356 Eh
Sum of electronic and thermal Energies -2506.631634 Eh
Sum of electronic and thermal Enthalpies -2506.630690 Eh
Sum of electronic and thermal Free Energies -2506.776183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4904 6.5145 -6.7640 14.0797

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.5452 -304.6262 -308.3231 -9.0560 12.5877 -1.3463

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