GENERAL INFO

Title: (R)-TS1-S-PH2
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3674
Program: Gaussian 16 ES64L-G16RevA.03
Author: Arenas Baeza, Carmen María
Formula: C44H55B2CuO5P2
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

Frozen section

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: -2344.47023857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8121 -2.8266 -0.7574 8.3422

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.4695 -299.4377 -327.7775 16.6838 0.3373 -2.8301

JOB |

Energies

Energy Value Units
SCF Done: -2344.47023857 Eh
Zero-point correction 0.908153 Eh
Thermal correction to Energy 0.961314 Eh
Thermal correction to Enthalpy 0.962258 Eh
Thermal correction to Gibbs Free Energy 0.820524 Eh
Sum of electronic and zero-point Energies -2343.562086 Eh
Sum of electronic and thermal Energies -2343.508924 Eh
Sum of electronic and thermal Enthalpies -2343.507980 Eh
Sum of electronic and thermal Free Energies -2343.649714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8121 -2.8266 -0.7574 8.3422

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.4694 -299.4377 -327.7775 16.6838 0.3372 -2.8301

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