GENERAL INFO

Title: 5MCC-O-2_(with_TBD-H(+)_and_AcIm)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/24767
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: -1776.02135116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.1583 1.2030 -3.4459 15.5916

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.4417 -240.0010 -209.7450 59.1460 -23.5648 4.5148

JOB |

Energies

Energy Value Units
SCF Done: -1776.02135116 Eh
Zero-point correction 0.620399 Eh
Thermal correction to Energy 0.656052 Eh
Thermal correction to Enthalpy 0.656996 Eh
Thermal correction to Gibbs Free Energy 0.549421 Eh
Sum of electronic and zero-point Energies -1775.400952 Eh
Sum of electronic and thermal Energies -1775.365299 Eh
Sum of electronic and thermal Enthalpies -1775.364355 Eh
Sum of electronic and thermal Free Energies -1775.471931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.1583 1.2030 -3.4459 15.5916

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.4417 -240.0009 -209.7450 59.1460 -23.5648 4.5148

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