GENERAL INFO

Title: 6MCC-Int2_(and_TBD-H(+))
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/24770
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: -1776.01727014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.8034 -17.9052 -3.1568 28.3892

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.3433 -252.8243 -200.3810 -2.1009 2.9681 7.3371

JOB |

Energies

Energy Value Units
SCF Done: -1776.01727014 Eh
Zero-point correction 0.622404 Eh
Thermal correction to Energy 0.656938 Eh
Thermal correction to Enthalpy 0.657882 Eh
Thermal correction to Gibbs Free Energy 0.555254 Eh
Sum of electronic and zero-point Energies -1775.394867 Eh
Sum of electronic and thermal Energies -1775.360332 Eh
Sum of electronic and thermal Enthalpies -1775.359388 Eh
Sum of electronic and thermal Free Energies -1775.462016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.8034 -17.9051 -3.1568 28.3892

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.3433 -252.8243 -200.3810 -2.1010 2.9681 7.3371

Report data Creative Commons License
This HTML file Creative Commons License