GENERAL INFO

Title: Products_S
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32185
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: -2507.55528383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5411 -4.6323 6.0490 15.5373

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.6770 -284.7078 -337.9175 -3.4707 15.8318 14.6866

JOB |

Energies

Energy Value Units
SCF Done: -2507.55528383 Eh
Zero-point correction 0.822538 Eh
Thermal correction to Energy 0.872009 Eh
Thermal correction to Enthalpy 0.872953 Eh
Thermal correction to Gibbs Free Energy 0.732947 Eh
Sum of electronic and zero-point Energies -2506.732746 Eh
Sum of electronic and thermal Energies -2506.683275 Eh
Sum of electronic and thermal Enthalpies -2506.682331 Eh
Sum of electronic and thermal Free Energies -2506.822337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5411 -4.6323 6.0490 15.5373

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.6770 -284.7078 -337.9174 -3.4707 15.8318 14.6866

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