GENERAL INFO

Title: 6MCC-O-2_(with_TBD-H(+)_and_AcIm)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/24772
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: -1776.01684527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6861 -3.7348 1.4919 4.8363

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0554 -229.8455 -210.1142 -50.6409 19.7242 15.9389

JOB |

Energies

Energy Value Units
SCF Done: -1776.01684527 Eh
Zero-point correction 0.619528 Eh
Thermal correction to Energy 0.655269 Eh
Thermal correction to Enthalpy 0.656214 Eh
Thermal correction to Gibbs Free Energy 0.546710 Eh
Sum of electronic and zero-point Energies -1775.397317 Eh
Sum of electronic and thermal Energies -1775.361576 Eh
Sum of electronic and thermal Enthalpies -1775.360632 Eh
Sum of electronic and thermal Free Energies -1775.470136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6861 -3.7348 1.4919 4.8363

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0555 -229.8455 -210.1143 -50.6409 19.7242 15.9389

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