GENERAL INFO

Title: TS_2m
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65359
Program: Gaussian 16 AM64L-G16RevA.03
Author: Villar-Yanez, Alba
Formula: C39H65N3O9
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: -2366.58612761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5022 -6.3102 5.9263 12.8542

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.4035 -275.7819 -304.0226 -44.7358 -15.7260 12.1946

JOB |

Energies

Energy Value Units
SCF Done: -2366.58612761 Eh
Zero-point correction 1.025233 Eh
Thermal correction to Energy 1.098091 Eh
Thermal correction to Enthalpy 1.099209 Eh
Thermal correction to Gibbs Free Energy 0.909417 Eh
Sum of electronic and zero-point Energies -2365.560895 Eh
Sum of electronic and thermal Energies -2365.488037 Eh
Sum of electronic and thermal Enthalpies -2365.486919 Eh
Sum of electronic and thermal Free Energies -2365.676711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5022 -6.3102 5.9263 12.8542

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.4035 -275.7819 -304.0226 -44.7358 -15.7260 12.1946

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