GENERAL INFO

Title: B-m
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65367
Program: Gaussian 16 AM64L-G16RevA.03
Author: Villar-Yanez, Alba
Formula: C39H65N3O9
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 353.150 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: -2366.58080900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1128 7.7546 -2.1342 15.3829

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.5399 -283.6601 -306.6968 -39.7279 6.7024 -5.6956

JOB |

Energies

Energy Value Units
SCF Done: -2366.58080900 Eh
Zero-point correction 1.024695 Eh
Thermal correction to Energy 1.098546 Eh
Thermal correction to Enthalpy 1.099664 Eh
Thermal correction to Gibbs Free Energy 0.905285 Eh
Sum of electronic and zero-point Energies -2365.556114 Eh
Sum of electronic and thermal Energies -2365.482263 Eh
Sum of electronic and thermal Enthalpies -2365.481145 Eh
Sum of electronic and thermal Free Energies -2365.675524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1128 7.7546 -2.1342 15.3829

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.5399 -283.6602 -306.6969 -39.7279 6.7024 -5.6956

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