GENERAL INFO

Title: G-e
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65377
Program: Gaussian 16 AM64L-G16RevA.03
Author: Villar-Yanez, Alba
Formula: C28H47N3O5
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 353.150 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: -1635.65200886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.6688 -4.8545 3.3069 13.9642

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3517 -185.9859 -217.3281 -12.0899 2.6428 5.0494

JOB |

Energies

Energy Value Units
SCF Done: -1635.65200886 Eh
Zero-point correction 0.739451 Eh
Thermal correction to Energy 0.789476 Eh
Thermal correction to Enthalpy 0.790594 Eh
Thermal correction to Gibbs Free Energy 0.649714 Eh
Sum of electronic and zero-point Energies -1634.912557 Eh
Sum of electronic and thermal Energies -1634.862533 Eh
Sum of electronic and thermal Enthalpies -1634.861415 Eh
Sum of electronic and thermal Free Energies -1635.002295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.6687 -4.8545 3.3069 13.9642

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3517 -185.9859 -217.3280 -12.0899 2.6427 5.0494

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