GENERAL INFO

Title: /other_bases/DABCO DABCO-proS-1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53570
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: -2856.85698155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.3822 42.2537 19.6954 49.4131

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8935 102.1395 -213.7673 115.4777 75.9993 175.2539

JOB |

Energies

Energy Value Units
SCF Done: -2856.85698155 Eh
Zero-point correction 0.843537 Eh
Thermal correction to Energy 0.893511 Eh
Thermal correction to Enthalpy 0.894456 Eh
Thermal correction to Gibbs Free Energy 0.758102 Eh
Sum of electronic and zero-point Energies -2856.013444 Eh
Sum of electronic and thermal Energies -2855.963470 Eh
Sum of electronic and thermal Enthalpies -2855.962526 Eh
Sum of electronic and thermal Free Energies -2856.098879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.3822 42.2536 19.6954 49.4131

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8936 102.1393 -213.7677 115.4776 75.9990 175.2536

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