GENERAL INFO

Title: 7_opt_thf
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478081
Program: Gaussian 09 ES64L-G09RevD.01
Author: Limburg, Bart: Duran, Jordi: Companyó, Xavier
Formula: C17H23FN2O2
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: -1021.58556978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8342 10.5504 6.5971 12.5777

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0902 -142.9560 -96.2917 -17.7115 -15.4104 13.5084

JOB |

Energies

Energy Value Units
SCF Done: -1021.58556978 Eh
Zero-point correction 0.385706 Eh
Thermal correction to Energy 0.405714 Eh
Thermal correction to Enthalpy 0.406658 Eh
Thermal correction to Gibbs Free Energy 0.336341 Eh
Sum of electronic and zero-point Energies -1021.199864 Eh
Sum of electronic and thermal Energies -1021.179856 Eh
Sum of electronic and thermal Enthalpies -1021.178912 Eh
Sum of electronic and thermal Free Energies -1021.249229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8342 10.5504 6.5971 12.5777

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0902 -142.9560 -96.2917 -17.7115 -15.4104 13.5084

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