GENERAL INFO

Title: /protonated TS2B_T_protonated
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320204
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: -3361.39988732 Eh

Spin

S^2

S**2 before annihilation = 2.5852

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5894 -8.5031 -0.9026 8.6973

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5241 -226.4764 -233.3851 -10.8501 -4.2405 -2.6992

JOB |

Energies

Energy Value Units
SCF Done: -3361.39988732 Eh
Zero-point correction 0.774349 Eh
Thermal correction to Energy 0.821076 Eh
Thermal correction to Enthalpy 0.822020 Eh
Thermal correction to Gibbs Free Energy 0.697293 Eh
Sum of electronic and zero-point Energies -3360.625539 Eh
Sum of electronic and thermal Energies -3360.578812 Eh
Sum of electronic and thermal Enthalpies -3360.577867 Eh
Sum of electronic and thermal Free Energies -3360.702594 Eh

Spin

S^2

S**2 before annihilation = 2.5852

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5894 -8.5031 -0.9026 8.6973

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5241 -226.4764 -233.3851 -10.8501 -4.2405 -2.6992

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