GENERAL INFO

Title: /other_bases/DABCO DABCO-proS-2-lowest
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53568
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: -2856.85698390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.4099 42.4255 19.9207 49.6593

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9484 105.8834 -210.0115 116.7232 78.4852 176.8373

JOB |

Energies

Energy Value Units
SCF Done: -2856.85698390 Eh
Zero-point correction 0.843203 Eh
Thermal correction to Energy 0.893382 Eh
Thermal correction to Enthalpy 0.894326 Eh
Thermal correction to Gibbs Free Energy 0.756544 Eh
Sum of electronic and zero-point Energies -2856.013781 Eh
Sum of electronic and thermal Energies -2855.963602 Eh
Sum of electronic and thermal Enthalpies -2855.962658 Eh
Sum of electronic and thermal Free Energies -2856.100439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.4099 42.4255 19.9207 49.6593

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9483 105.8832 -210.0115 116.7233 78.4853 176.8373

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