GENERAL INFO

Title: D
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2771
Program: Gaussian 16 ES64L-G16RevA.03
Author: Puiggalí I Jou, Jordi
Formula: C37H54N4O36Zr6
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent DiMethylSulfoxide
Eps= 46.826000
Eps(inf)= 2.007889

JOB |

Energies

Energy Value Units
SCF Done: -4651.52684400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8875 -21.3930 -13.6233 26.0368

Quadrupole moment

XX YY ZZ XY XZ YZ
-490.8265 -1250.8498 -1271.8061 -35.3948 36.3873 -795.1510

JOB |

Energies

Energy Value Units
SCF Done: -4651.52684399 Eh
Zero-point correction 0.980662 Eh
Thermal correction to Energy 1.077220 Eh
Thermal correction to Enthalpy 1.078165 Eh
Thermal correction to Gibbs Free Energy 0.845388 Eh
Sum of electronic and zero-point Energies -4650.546182 Eh
Sum of electronic and thermal Energies -4650.449624 Eh
Sum of electronic and thermal Enthalpies -4650.448679 Eh
Sum of electronic and thermal Free Energies -4650.681456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8875 -21.3929 -13.6233 26.0368

Quadrupole moment

XX YY ZZ XY XZ YZ
-490.8264 -1250.8497 -1271.8064 -35.3947 36.3875 -795.1510

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