GENERAL INFO

Title: E-m
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65364
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: -1169.74996607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7512 -0.8882 -6.7106 6.8107

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9042 -151.1109 -157.3316 3.7654 -0.5896 9.4735

JOB |

Energies

Energy Value Units
SCF Done: -1169.74996607 Eh
Zero-point correction 0.493471 Eh
Thermal correction to Energy 0.528772 Eh
Thermal correction to Enthalpy 0.529891 Eh
Thermal correction to Gibbs Free Energy 0.420709 Eh
Sum of electronic and zero-point Energies -1169.256495 Eh
Sum of electronic and thermal Energies -1169.221194 Eh
Sum of electronic and thermal Enthalpies -1169.220075 Eh
Sum of electronic and thermal Free Energies -1169.329258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7512 -0.8882 -6.7106 6.8107

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9042 -151.1109 -157.3316 3.7654 -0.5896 9.4734

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