GENERAL INFO

Title: (R)-TS1-RF
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3669
Program: Gaussian 16 ES64L-G16RevA.03
Author: Arenas Baeza, Carmen María
Formula: C68H71B2CuO5P2
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

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

JOB |

Energies

Energy Value Units
SCF Done: -3268.45356006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2656 -4.9347 -0.8296 8.0186

Quadrupole moment

XX YY ZZ XY XZ YZ
-435.4289 -428.5459 -427.2692 -14.6410 8.3462 0.3010

JOB |

Energies

Energy Value Units
SCF Done: -3268.45356006 Eh
Zero-point correction 1.243011 Eh
Thermal correction to Energy 1.314693 Eh
Thermal correction to Enthalpy 1.315638 Eh
Thermal correction to Gibbs Free Energy 1.134983 Eh
Sum of electronic and zero-point Energies -3267.210549 Eh
Sum of electronic and thermal Energies -3267.138867 Eh
Sum of electronic and thermal Enthalpies -3267.137923 Eh
Sum of electronic and thermal Free Energies -3267.318577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2656 -4.9347 -0.8296 8.0186

Quadrupole moment

XX YY ZZ XY XZ YZ
-435.4288 -428.5459 -427.2692 -14.6411 8.3463 0.3011

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