GENERAL INFO

Title: 5MCC-OH_(and_TBD)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/24783
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: -1397.16040105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6445 4.9048 5.6496 11.4326

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1777 -189.5248 -164.1460 10.1385 11.8294 -2.5777

JOB |

Energies

Energy Value Units
SCF Done: -1397.16040105 Eh
Zero-point correction 0.509949 Eh
Thermal correction to Energy 0.537068 Eh
Thermal correction to Enthalpy 0.538012 Eh
Thermal correction to Gibbs Free Energy 0.449496 Eh
Sum of electronic and zero-point Energies -1396.650452 Eh
Sum of electronic and thermal Energies -1396.623333 Eh
Sum of electronic and thermal Enthalpies -1396.622389 Eh
Sum of electronic and thermal Free Energies -1396.710905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6445 4.9048 5.6496 11.4326

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1776 -189.5248 -164.1460 10.1385 11.8294 -2.5777

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