GENERAL INFO

Title: TSC_opt_thf
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478113
Program: Gaussian 09 ES64L-G09RevD.01
Author: Limburg, Bart: Duran, Jordi: Companyó, Xavier
Formula: C13H17F3N2
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: -914.737615579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0075 9.3574 12.6680 15.7492

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6801 -169.8041 -100.2210 32.3154 109.4528 5.1987

JOB |

Energies

Energy Value Units
SCF Done: -914.737615579 Eh
Zero-point correction 0.281905 Eh
Thermal correction to Energy 0.301335 Eh
Thermal correction to Enthalpy 0.302279 Eh
Thermal correction to Gibbs Free Energy 0.231693 Eh
Sum of electronic and zero-point Energies -914.455711 Eh
Sum of electronic and thermal Energies -914.436281 Eh
Sum of electronic and thermal Enthalpies -914.435337 Eh
Sum of electronic and thermal Free Energies -914.505922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0075 9.3574 12.6680 15.7492

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6801 -169.8041 -100.2210 32.3154 109.4528 5.1987

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