GENERAL INFO

Title: TS6_1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/24764
Program: Gaussian 16 AM64L-G16RevA.03
Author: Villar-Yanez, Alba
Formula: C29H35N5O5
Calculation type: Geometry optimization TS
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: -1775.99516281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.1651 -1.1009 12.0883 21.8474

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.5983 -244.0800 -237.2028 -28.3355 9.5853 12.4374

JOB |

Energies

Energy Value Units
SCF Done: -1775.99516281 Eh
Zero-point correction 0.616981 Eh
Thermal correction to Energy 0.651550 Eh
Thermal correction to Enthalpy 0.652494 Eh
Thermal correction to Gibbs Free Energy 0.549064 Eh
Sum of electronic and zero-point Energies -1775.378182 Eh
Sum of electronic and thermal Energies -1775.343613 Eh
Sum of electronic and thermal Enthalpies -1775.342669 Eh
Sum of electronic and thermal Free Energies -1775.446098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.1650 -1.1009 12.0883 21.8474

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.5984 -244.0800 -237.2028 -28.3356 9.5853 12.4374

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