GENERAL INFO

Title: EA_S
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32211
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: -2507.49585997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.5956 -6.4976 5.1314 15.0731

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.1862 -309.7774 -310.5618 16.7497 -27.1327 -29.1508

JOB |

Energies

Energy Value Units
SCF Done: -2507.49585997 Eh
Zero-point correction 0.821097 Eh
Thermal correction to Energy 0.870639 Eh
Thermal correction to Enthalpy 0.871583 Eh
Thermal correction to Gibbs Free Energy 0.730517 Eh
Sum of electronic and zero-point Energies -2506.674763 Eh
Sum of electronic and thermal Energies -2506.625221 Eh
Sum of electronic and thermal Enthalpies -2506.624277 Eh
Sum of electronic and thermal Free Energies -2506.765343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.5956 -6.4976 5.1314 15.0731

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.1861 -309.7773 -310.5618 16.7498 -27.1327 -29.1508

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