GENERAL INFO

Title: C-e
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65381
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: -2290.14108596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0285 2.6523 10.9694 13.2953

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.8501 -292.8475 -294.3003 -15.1333 25.8206 -8.5490

JOB |

Energies

Energy Value Units
SCF Done: -2290.14108596 Eh
Zero-point correction 1.000529 Eh
Thermal correction to Energy 1.070169 Eh
Thermal correction to Enthalpy 1.071288 Eh
Thermal correction to Gibbs Free Energy 0.885970 Eh
Sum of electronic and zero-point Energies -2289.140556 Eh
Sum of electronic and thermal Energies -2289.070917 Eh
Sum of electronic and thermal Enthalpies -2289.069798 Eh
Sum of electronic and thermal Free Energies -2289.255116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0285 2.6523 10.9694 13.2952

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.8501 -292.8475 -294.3003 -15.1333 25.8206 -8.5490

Report data Creative Commons License
This HTML file Creative Commons License