GENERAL INFO

Title: 6MCC-OAc_(with_TBD_and_Im-H)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/24768
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: -1776.03950672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0332 6.6672 10.1780 15.7705

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.4125 -239.3522 -237.8640 -20.7536 20.7349 -7.9312

JOB |

Energies

Energy Value Units
SCF Done: -1776.03950672 Eh
Zero-point correction 0.620134 Eh
Thermal correction to Energy 0.656384 Eh
Thermal correction to Enthalpy 0.657328 Eh
Thermal correction to Gibbs Free Energy 0.547287 Eh
Sum of electronic and zero-point Energies -1775.419373 Eh
Sum of electronic and thermal Energies -1775.383123 Eh
Sum of electronic and thermal Enthalpies -1775.382179 Eh
Sum of electronic and thermal Free Energies -1775.492220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0332 6.6672 10.1780 15.7705

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.4126 -239.3522 -237.8640 -20.7536 20.7349 -7.9311

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