GENERAL INFO

Title: 5MCC-OAc_(with_TBD_and_Im-H)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/24763
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: -1776.02885944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2493 7.8241 4.0070 10.2385

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.1406 -236.0158 -204.3960 -51.8828 0.0918 0.3085

JOB |

Energies

Energy Value Units
SCF Done: -1776.02885944 Eh
Zero-point correction 0.619849 Eh
Thermal correction to Energy 0.656313 Eh
Thermal correction to Enthalpy 0.657257 Eh
Thermal correction to Gibbs Free Energy 0.546077 Eh
Sum of electronic and zero-point Energies -1775.409010 Eh
Sum of electronic and thermal Energies -1775.372546 Eh
Sum of electronic and thermal Enthalpies -1775.371602 Eh
Sum of electronic and thermal Free Energies -1775.482782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2493 7.8241 4.0070 10.2386

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.1406 -236.0158 -204.3960 -51.8828 0.0918 0.3085

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