GENERAL INFO

Title: /protonated TS2A_T_protonated
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320205
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C40H46CoNO5
Calculation type: Geometry optimization TS
Method(s): UPBE1PBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 3

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Generic
Eps= 16.700000
Eps(inf)= 1.625625

JOB |

Energies

Energy Value Units
SCF Done: -3361.39051299 Eh

Spin

S^2

S**2 before annihilation = 2.7043

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2118 -9.7700 -1.8925 11.2338

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3336 -214.1701 -238.7106 -12.2826 0.5549 -5.9567

JOB |

Energies

Energy Value Units
SCF Done: -3361.39051299 Eh
Zero-point correction 0.776231 Eh
Thermal correction to Energy 0.822781 Eh
Thermal correction to Enthalpy 0.823725 Eh
Thermal correction to Gibbs Free Energy 0.699312 Eh
Sum of electronic and zero-point Energies -3360.614282 Eh
Sum of electronic and thermal Energies -3360.567732 Eh
Sum of electronic and thermal Enthalpies -3360.566788 Eh
Sum of electronic and thermal Free Energies -3360.691201 Eh

Spin

S^2

S**2 before annihilation = 2.7043

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2118 -9.7700 -1.8925 11.2338

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3336 -214.1701 -238.7106 -12.2826 0.5549 -5.9567

Report data Creative Commons License
This HTML file Creative Commons License