GENERAL INFO

Title: 10_opt_thf
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478093
Program: Gaussian 09 ES64L-G09RevD.01
Author: Limburg, Bart: Duran, Jordi: Companyó, Xavier
Formula: C26H28F3N3O2
Calculation type: Geometry optimization Minimum
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: -1622.06722416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2214 -14.9707 5.0383 17.3682

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.1144 -229.6680 -185.0360 -32.4549 24.2528 -16.6230

JOB |

Energies

Energy Value Units
SCF Done: -1622.06722416 Eh
Zero-point correction 0.506238 Eh
Thermal correction to Energy 0.536723 Eh
Thermal correction to Enthalpy 0.537667 Eh
Thermal correction to Gibbs Free Energy 0.441553 Eh
Sum of electronic and zero-point Energies -1621.560986 Eh
Sum of electronic and thermal Energies -1621.530501 Eh
Sum of electronic and thermal Enthalpies -1621.529557 Eh
Sum of electronic and thermal Free Energies -1621.625671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2214 -14.9707 5.0383 17.3682

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.1144 -229.6680 -185.0360 -32.4549 24.2528 -16.6230

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