GENERAL INFO

Title: H-m
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65361
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: -1169.77241961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6369 4.9811 -3.2031 7.5214

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6113 -138.6919 -151.7341 1.5787 3.1136 5.6194

JOB |

Energies

Energy Value Units
SCF Done: -1169.77241961 Eh
Zero-point correction 0.490550 Eh
Thermal correction to Energy 0.527377 Eh
Thermal correction to Enthalpy 0.528496 Eh
Thermal correction to Gibbs Free Energy 0.410883 Eh
Sum of electronic and zero-point Energies -1169.281869 Eh
Sum of electronic and thermal Energies -1169.245042 Eh
Sum of electronic and thermal Enthalpies -1169.243924 Eh
Sum of electronic and thermal Free Energies -1169.361536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6369 4.9811 -3.2031 7.5214

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6113 -138.6919 -151.7341 1.5787 3.1136 5.6194

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