GENERAL INFO

Title: (R)-TS1-RA
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3664
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: -3268.45427733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8456 -5.1276 1.2459 8.6433

Quadrupole moment

XX YY ZZ XY XZ YZ
-436.4474 -415.5016 -435.1186 -12.8652 9.5336 3.6456

JOB |

Energies

Energy Value Units
SCF Done: -3268.45427733 Eh
Zero-point correction 1.242665 Eh
Thermal correction to Energy 1.314626 Eh
Thermal correction to Enthalpy 1.315570 Eh
Thermal correction to Gibbs Free Energy 1.133512 Eh
Sum of electronic and zero-point Energies -3267.211613 Eh
Sum of electronic and thermal Energies -3267.139651 Eh
Sum of electronic and thermal Enthalpies -3267.138707 Eh
Sum of electronic and thermal Free Energies -3267.320766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8456 -5.1276 1.2459 8.6433

Quadrupole moment

XX YY ZZ XY XZ YZ
-436.4475 -415.5017 -435.1186 -12.8653 9.5336 3.6456

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