GENERAL INFO

Title: TS_4e
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65373
Program: Gaussian 16 AM64L-G16RevA.03
Author: Villar-Yanez, Alba
Formula: C28H47N3O5
Calculation type: Geometry optimization TS
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: -1635.63555245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4825 -8.9278 -2.8530 12.6411

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6380 -189.8136 -218.4401 9.3067 4.3764 -6.0845

JOB |

Energies

Energy Value Units
SCF Done: -1635.63555245 Eh
Zero-point correction 0.737013 Eh
Thermal correction to Energy 0.787006 Eh
Thermal correction to Enthalpy 0.788124 Eh
Thermal correction to Gibbs Free Energy 0.645919 Eh
Sum of electronic and zero-point Energies -1634.898540 Eh
Sum of electronic and thermal Energies -1634.848547 Eh
Sum of electronic and thermal Enthalpies -1634.847428 Eh
Sum of electronic and thermal Free Energies -1634.989634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4825 -8.9278 -2.8530 12.6411

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6380 -189.8136 -218.4401 9.3067 4.3764 -6.0845

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