GENERAL INFO

Title: /other_bases/DABCO DABCO-proR-2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C43H48CuN4O5S
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -2856.85483400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4903 44.5021 -20.9426 51.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.6921 178.4204 -200.1409 95.7429 -57.7388 -194.8206

JOB |

Energies

Energy Value Units
SCF Done: -2856.85483400 Eh
Zero-point correction 0.843469 Eh
Thermal correction to Energy 0.893456 Eh
Thermal correction to Enthalpy 0.894400 Eh
Thermal correction to Gibbs Free Energy 0.757216 Eh
Sum of electronic and zero-point Energies -2856.011365 Eh
Sum of electronic and thermal Energies -2855.961378 Eh
Sum of electronic and thermal Enthalpies -2855.960434 Eh
Sum of electronic and thermal Free Energies -2856.097618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4903 44.5021 -20.9426 51.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.6925 178.4200 -200.1411 95.7426 -57.7385 -194.8205

Report data Creative Commons License
This HTML file Creative Commons License