GENERAL INFO

Title: G-m
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65362
Program: Gaussian 16 AM64L-G16RevA.03
Author: Villar-Yanez, Alba
Formula: C18H31N3O4
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: -1169.78215907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4813 9.8421 -8.7541 16.8332

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4236 -146.5225 -159.4894 8.8993 8.5905 18.0577

JOB |

Energies

Energy Value Units
SCF Done: -1169.78215907 Eh
Zero-point correction 0.493515 Eh
Thermal correction to Energy 0.528735 Eh
Thermal correction to Enthalpy 0.529854 Eh
Thermal correction to Gibbs Free Energy 0.418715 Eh
Sum of electronic and zero-point Energies -1169.288644 Eh
Sum of electronic and thermal Energies -1169.253424 Eh
Sum of electronic and thermal Enthalpies -1169.252305 Eh
Sum of electronic and thermal Free Energies -1169.363444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4813 9.8421 -8.7541 16.8332

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4236 -146.5225 -159.4894 8.8993 8.5905 18.0577

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