GENERAL INFO

Title: 8+_opt_thf
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478086
Program: Gaussian 09 ES64L-G09RevD.01
Author: Limburg, Bart: Duran, Jordi: Companyó, Xavier
Formula: C17H23N2O2
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: 1 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: -921.598722078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.1970 -4.3383 -1.6333 17.8108

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0151 -110.1079 -93.5733 -24.0331 -6.2485 14.0423

JOB |

Energies

Energy Value Units
SCF Done: -921.598722079 Eh
Zero-point correction 0.385454 Eh
Thermal correction to Energy 0.404192 Eh
Thermal correction to Enthalpy 0.405136 Eh
Thermal correction to Gibbs Free Energy 0.337281 Eh
Sum of electronic and zero-point Energies -921.213268 Eh
Sum of electronic and thermal Energies -921.194530 Eh
Sum of electronic and thermal Enthalpies -921.193586 Eh
Sum of electronic and thermal Free Energies -921.261441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.1970 -4.3383 -1.6333 17.8108

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0151 -110.1079 -93.5733 -24.0331 -6.2485 14.0423

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