GENERAL INFO

Title: A-m
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65368
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: -2366.60532990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3288 0.1887 11.0792 11.8963

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.8816 -312.8248 -340.2015 -4.6141 2.4224 23.6403

JOB |

Energies

Energy Value Units
SCF Done: -2366.60532990 Eh
Zero-point correction 1.025347 Eh
Thermal correction to Energy 1.100302 Eh
Thermal correction to Enthalpy 1.101421 Eh
Thermal correction to Gibbs Free Energy 0.904368 Eh
Sum of electronic and zero-point Energies -2365.579983 Eh
Sum of electronic and thermal Energies -2365.505028 Eh
Sum of electronic and thermal Enthalpies -2365.503909 Eh
Sum of electronic and thermal Free Energies -2365.700962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3288 0.1888 11.0792 11.8964

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.8816 -312.8248 -340.2015 -4.6142 2.4223 23.6403

Report data Creative Commons License
This HTML file Creative Commons License