GENERAL INFO

Title: Dimer
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65355
Program: Gaussian 16 AM64L-G16RevA.03
Author: Villar-Yanez, Alba
Formula: C21H34O5
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: -1196.82683411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6247 0.4288 -1.4574 1.6426

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9331 -154.1144 -160.4743 6.0207 4.1620 1.7266

JOB |

Energies

Energy Value Units
SCF Done: -1196.82683411 Eh
Zero-point correction 0.529409 Eh
Thermal correction to Energy 0.567147 Eh
Thermal correction to Enthalpy 0.568266 Eh
Thermal correction to Gibbs Free Energy 0.454841 Eh
Sum of electronic and zero-point Energies -1196.297425 Eh
Sum of electronic and thermal Energies -1196.259687 Eh
Sum of electronic and thermal Enthalpies -1196.258568 Eh
Sum of electronic and thermal Free Energies -1196.371993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6247 0.4288 -1.4574 1.6426

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9331 -154.1144 -160.4743 6.0207 4.1620 1.7265

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