GENERAL INFO

Title: TSD_opt_thf
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478116
Program: Gaussian 09 ES64L-G09RevD.01
Author: Limburg, Bart: Duran, Jordi: Companyó, Xavier
Formula: C26H28F3N3O2
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -1622.04331803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.2136 -21.2010 3.8622 25.8152

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9720 -239.6694 -209.3748 -31.0800 -0.7619 -11.8505

JOB |

Energies

Energy Value Units
SCF Done: -1622.04331803 Eh
Zero-point correction 0.503532 Eh
Thermal correction to Energy 0.534193 Eh
Thermal correction to Enthalpy 0.535137 Eh
Thermal correction to Gibbs Free Energy 0.438458 Eh
Sum of electronic and zero-point Energies -1621.539786 Eh
Sum of electronic and thermal Energies -1621.509125 Eh
Sum of electronic and thermal Enthalpies -1621.508181 Eh
Sum of electronic and thermal Free Energies -1621.604860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.2136 -21.2010 3.8622 25.8152

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9720 -239.6694 -209.3748 -31.0800 -0.7619 -11.8505

Report data Creative Commons License
This HTML file Creative Commons License