GENERAL INFO

Title: Polymer
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65352
Program: Gaussian 16 AM64L-G16RevA.03
Author: Villar-Yanez, Alba
Formula: C32H50O8
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: -1851.30122802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3674 2.4066 5.7526 7.0869

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.2753 -223.6739 -252.5952 1.1040 1.9322 3.2774

JOB |

Energies

Energy Value Units
SCF Done: -1851.30122802 Eh
Zero-point correction 0.791339 Eh
Thermal correction to Energy 0.848171 Eh
Thermal correction to Enthalpy 0.849290 Eh
Thermal correction to Gibbs Free Energy 0.695962 Eh
Sum of electronic and zero-point Energies -1850.509889 Eh
Sum of electronic and thermal Energies -1850.453057 Eh
Sum of electronic and thermal Enthalpies -1850.451939 Eh
Sum of electronic and thermal Free Energies -1850.605266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3674 2.4066 5.7526 7.0868

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.2752 -223.6739 -252.5952 1.1041 1.9321 3.2775

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