GENERAL INFO

Title: TS_1e
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65376
Program: Gaussian 16 AM64L-G16RevA.03
Author: Villar-Yanez, Alba
Formula: C39H63N3O8
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: -2290.14039165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5363 -1.1998 -7.2007 11.2320

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.0436 -297.5308 -314.1083 19.8657 -26.1185 9.5674

JOB |

Energies

Energy Value Units
SCF Done: -2290.14039165 Eh
Zero-point correction 0.995599 Eh
Thermal correction to Energy 1.065991 Eh
Thermal correction to Enthalpy 1.067110 Eh
Thermal correction to Gibbs Free Energy 0.879793 Eh
Sum of electronic and zero-point Energies -2289.144793 Eh
Sum of electronic and thermal Energies -2289.074400 Eh
Sum of electronic and thermal Enthalpies -2289.073282 Eh
Sum of electronic and thermal Free Energies -2289.260599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5363 -1.1998 -7.2007 11.2320

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.0435 -297.5308 -314.1083 19.8658 -26.1185 9.5673

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