GENERAL INFO

Title: C_S
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32221
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: -2278.66614294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4812 -9.7817 10.0804 18.7904

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.0387 -294.7992 -273.8110 24.1894 -13.8275 16.6068

JOB |

Energies

Energy Value Units
SCF Done: -2278.66614294 Eh
Zero-point correction 0.755137 Eh
Thermal correction to Energy 0.799761 Eh
Thermal correction to Enthalpy 0.800705 Eh
Thermal correction to Gibbs Free Energy 0.673047 Eh
Sum of electronic and zero-point Energies -2277.911006 Eh
Sum of electronic and thermal Energies -2277.866382 Eh
Sum of electronic and thermal Enthalpies -2277.865438 Eh
Sum of electronic and thermal Free Energies -2277.993096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4812 -9.7817 10.0805 18.7904

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.0387 -294.7991 -273.8110 24.1893 -13.8275 16.6068

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