GENERAL INFO

Title: 8+_opt_toluene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478102
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 Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -921.573062870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.6630 -4.4071 -1.1997 17.2776

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1338 -107.2900 -89.8077 -21.2253 -6.7757 12.7326

JOB |

Energies

Energy Value Units
SCF Done: -921.573062870 Eh
Zero-point correction 0.385693 Eh
Thermal correction to Energy 0.404304 Eh
Thermal correction to Enthalpy 0.405249 Eh
Thermal correction to Gibbs Free Energy 0.337971 Eh
Sum of electronic and zero-point Energies -921.187370 Eh
Sum of electronic and thermal Energies -921.168758 Eh
Sum of electronic and thermal Enthalpies -921.167814 Eh
Sum of electronic and thermal Free Energies -921.235092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.6630 -4.4071 -1.1997 17.2776

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1338 -107.2900 -89.8077 -21.2253 -6.7757 12.7326

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