GENERAL INFO

Title: 5MCC-Int2_(and_TBD-H(+))
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/24765
Program: Gaussian 16 AM64L-G16RevA.03
Author: Villar-Yanez, Alba
Formula: C29H35N5O5
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: -1776.00730607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-23.4963 1.5822 13.0717 26.9341

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1018 -252.9381 -238.0271 -31.1856 9.5520 12.2322

JOB |

Energies

Energy Value Units
SCF Done: -1776.00730607 Eh
Zero-point correction 0.622014 Eh
Thermal correction to Energy 0.656846 Eh
Thermal correction to Enthalpy 0.657790 Eh
Thermal correction to Gibbs Free Energy 0.553739 Eh
Sum of electronic and zero-point Energies -1775.385292 Eh
Sum of electronic and thermal Energies -1775.350460 Eh
Sum of electronic and thermal Enthalpies -1775.349516 Eh
Sum of electronic and thermal Free Energies -1775.453567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-23.4963 1.5822 13.0717 26.9342

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1018 -252.9380 -238.0270 -31.1854 9.5520 12.2321

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