GENERAL INFO

Title: TS2_(freq)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/24778
Program: Gaussian 16 AM64L-G16RevA.03
Author: Villar-Yanez, Alba
Formula: C24H29N3O4
Calculation type: Single point Structure
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

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: -1397.13542538 Eh
Zero-point correction 0.508981 Eh
Thermal correction to Energy 0.534828 Eh
Thermal correction to Enthalpy 0.535772 Eh
Thermal correction to Gibbs Free Energy 0.452509 Eh
Sum of electronic and zero-point Energies -1396.626444 Eh
Sum of electronic and thermal Energies -1396.600597 Eh
Sum of electronic and thermal Enthalpies -1396.599653 Eh
Sum of electronic and thermal Free Energies -1396.682917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4080 10.8508 -1.9673 14.4956

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8763 -205.0651 -158.4456 0.5373 14.8785 -3.9564

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