GENERAL INFO

Title: 5MCC-Int_(and_TBD-H(+))
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/24780
Program: Gaussian 16 AM64L-G16RevA.03
Author: Villar-Yanez, Alba
Formula: C24H29N3O4
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 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: -1397.14245263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5472 9.0704 -3.6603 13.6682

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8171 -200.1590 -155.5347 3.2992 13.4010 10.6273

JOB |

Energies

Energy Value Units
SCF Done: -1397.14245263 Eh
Zero-point correction 0.510670 Eh
Thermal correction to Energy 0.536670 Eh
Thermal correction to Enthalpy 0.537614 Eh
Thermal correction to Gibbs Free Energy 0.453593 Eh
Sum of electronic and zero-point Energies -1396.631782 Eh
Sum of electronic and thermal Energies -1396.605783 Eh
Sum of electronic and thermal Enthalpies -1396.604839 Eh
Sum of electronic and thermal Free Energies -1396.688860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5472 9.0704 -3.6603 13.6682

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8171 -200.1590 -155.5347 3.2992 13.4009 10.6273

Report data Creative Commons License
This HTML file Creative Commons License