GENERAL INFO

Title: TS_GH
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2777
Program: Gaussian 16 ES64L-G16RevA.03
Author: Puiggalí I Jou, Jordi
Formula: C37H54N4O36Zr6
Calculation type: Geometry optimization TS
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: -4651.53681150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0179 3.9108 -12.7464 15.0670

Quadrupole moment

XX YY ZZ XY XZ YZ
-626.0644 -475.2913 -1197.6845 -88.5217 -254.6381 -144.3574

JOB |

Energies

Energy Value Units
SCF Done: -4651.53681149 Eh
Zero-point correction 0.971807 Eh
Thermal correction to Energy 1.069889 Eh
Thermal correction to Enthalpy 1.070833 Eh
Thermal correction to Gibbs Free Energy 0.833267 Eh
Sum of electronic and zero-point Energies -4650.565005 Eh
Sum of electronic and thermal Energies -4650.466923 Eh
Sum of electronic and thermal Enthalpies -4650.465978 Eh
Sum of electronic and thermal Free Energies -4650.703544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0179 3.9108 -12.7464 15.0670

Quadrupole moment

XX YY ZZ XY XZ YZ
-626.0640 -475.2900 -1197.6845 -88.5213 -254.6378 -144.3565

Report data Creative Commons License
This HTML file Creative Commons License