GENERAL INFO

Title: TS5_prime_T
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314627
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C38H41CoNO3
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: 1 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: -3132.24431484 Eh

Spin

S^2

S**2 before annihilation = 2.2809

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0007 -1.4009 5.1139 5.3959

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.3258 -211.2101 -224.4661 0.5619 2.9625 -6.3075

JOB |

Energies

Energy Value Units
SCF Done: -3132.24431484 Eh
Zero-point correction 0.697932 Eh
Thermal correction to Energy 0.740063 Eh
Thermal correction to Enthalpy 0.741008 Eh
Thermal correction to Gibbs Free Energy 0.624524 Eh
Sum of electronic and zero-point Energies -3131.546383 Eh
Sum of electronic and thermal Energies -3131.504252 Eh
Sum of electronic and thermal Enthalpies -3131.503307 Eh
Sum of electronic and thermal Free Energies -3131.619791 Eh

Spin

S^2

S**2 before annihilation = 2.2809

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0007 -1.4009 5.1139 5.3959

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.3258 -211.2101 -224.4661 0.5619 2.9625 -6.3075

Report data Creative Commons License
This HTML file Creative Commons License