GENERAL INFO

Title: A-e
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65383
Program: Gaussian 16 AM64L-G16RevA.03
Author: Villar-Yanez, Alba
Formula: C39H63N3O8
Calculation type: Geometry optimization Minimum
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: -2290.15018535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2447 -0.2803 -7.1525 7.8591

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.1452 -283.7037 -320.5496 9.5478 -23.8705 9.9515

JOB |

Energies

Energy Value Units
SCF Done: -2290.15018535 Eh
Zero-point correction 0.999212 Eh
Thermal correction to Energy 1.070372 Eh
Thermal correction to Enthalpy 1.071490 Eh
Thermal correction to Gibbs Free Energy 0.882134 Eh
Sum of electronic and zero-point Energies -2289.150973 Eh
Sum of electronic and thermal Energies -2289.079813 Eh
Sum of electronic and thermal Enthalpies -2289.078695 Eh
Sum of electronic and thermal Free Energies -2289.268052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2447 -0.2803 -7.1525 7.8591

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.1452 -283.7037 -320.5496 9.5478 -23.8705 9.9515

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