GENERAL INFO

Title: D-m
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65365
Program: Gaussian 16 AM64L-G16RevA.03
Author: Villar-Yanez, Alba
Formula: C39H65N3O9
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: -2366.61851001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0279 -0.9200 4.5936 4.6849

Quadrupole moment

XX YY ZZ XY XZ YZ
-296.8570 -289.0795 -302.7351 -25.9259 -9.1577 8.5631

JOB |

Energies

Energy Value Units
SCF Done: -2366.61851001 Eh
Zero-point correction 1.025584 Eh
Thermal correction to Energy 1.099883 Eh
Thermal correction to Enthalpy 1.101001 Eh
Thermal correction to Gibbs Free Energy 0.905839 Eh
Sum of electronic and zero-point Energies -2365.592926 Eh
Sum of electronic and thermal Energies -2365.518627 Eh
Sum of electronic and thermal Enthalpies -2365.517509 Eh
Sum of electronic and thermal Free Energies -2365.712671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0279 -0.9200 4.5936 4.6849

Quadrupole moment

XX YY ZZ XY XZ YZ
-296.8570 -289.0795 -302.7351 -25.9258 -9.1577 8.5631

Report data Creative Commons License
This HTML file Creative Commons License