GENERAL INFO

Title: (R)-TS3
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3663
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

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: -3268.50047364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2376 -5.7443 1.1128 10.9347

Quadrupole moment

XX YY ZZ XY XZ YZ
-413.1473 -424.7743 -434.3076 -18.8654 -3.1149 12.5036

JOB |

Energies

Energy Value Units
SCF Done: -3268.50047364 Eh
Zero-point correction 1.243159 Eh
Thermal correction to Energy 1.315050 Eh
Thermal correction to Enthalpy 1.315995 Eh
Thermal correction to Gibbs Free Energy 1.132556 Eh
Sum of electronic and zero-point Energies -3267.257315 Eh
Sum of electronic and thermal Energies -3267.185423 Eh
Sum of electronic and thermal Enthalpies -3267.184479 Eh
Sum of electronic and thermal Free Energies -3267.367917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2376 -5.7443 1.1128 10.9347

Quadrupole moment

XX YY ZZ XY XZ YZ
-413.1473 -424.7743 -434.3076 -18.8655 -3.1149 12.5036

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