GENERAL INFO

Title: C-m
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65366
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: -2366.59124979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2850 -5.0726 8.3973 14.9532

Quadrupole moment

XX YY ZZ XY XZ YZ
-306.7013 -272.8901 -307.0814 -47.9329 -17.8531 5.7830

JOB |

Energies

Energy Value Units
SCF Done: -2366.59124979 Eh
Zero-point correction 1.026408 Eh
Thermal correction to Energy 1.099715 Eh
Thermal correction to Enthalpy 1.100833 Eh
Thermal correction to Gibbs Free Energy 0.910038 Eh
Sum of electronic and zero-point Energies -2365.564842 Eh
Sum of electronic and thermal Energies -2365.491535 Eh
Sum of electronic and thermal Enthalpies -2365.490417 Eh
Sum of electronic and thermal Free Energies -2365.681212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2850 -5.0726 8.3973 14.9532

Quadrupole moment

XX YY ZZ XY XZ YZ
-306.7013 -272.8902 -307.0814 -47.9329 -17.8531 5.7830

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