GENERAL INFO

Title: H_S
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32199
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: -2278.68945387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.5070 5.0467 3.5175 19.5026

Quadrupole moment

XX YY ZZ XY XZ YZ
-333.6288 -269.0116 -268.9045 31.7693 12.9566 -3.1099

JOB |

Energies

Energy Value Units
SCF Done: -2278.68945387 Eh
Zero-point correction 0.757868 Eh
Thermal correction to Energy 0.801141 Eh
Thermal correction to Enthalpy 0.802085 Eh
Thermal correction to Gibbs Free Energy 0.676322 Eh
Sum of electronic and zero-point Energies -2277.931586 Eh
Sum of electronic and thermal Energies -2277.888313 Eh
Sum of electronic and thermal Enthalpies -2277.887369 Eh
Sum of electronic and thermal Free Energies -2278.013132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.5070 5.0467 3.5176 19.5026

Quadrupole moment

XX YY ZZ XY XZ YZ
-333.6287 -269.0116 -268.9045 31.7693 12.9566 -3.1099

Report data Creative Commons License
This HTML file Creative Commons License