GENERAL INFO

Title: TMA+_opt_toluene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478107
Program: Gaussian 09 ES64L-G09RevD.01
Author: Limburg, Bart: Duran, Jordi: Companyó, Xavier
Formula: C4H12N
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: -214.266625594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6314 -0.9363 0.2827 1.9022

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.8932 -26.2754 -26.4234 0.3018 -0.0911 -0.0598

JOB |

Energies

Energy Value Units
SCF Done: -214.266625594 Eh
Zero-point correction 0.163970 Eh
Thermal correction to Energy 0.170624 Eh
Thermal correction to Enthalpy 0.171568 Eh
Thermal correction to Gibbs Free Energy 0.135004 Eh
Sum of electronic and zero-point Energies -214.102656 Eh
Sum of electronic and thermal Energies -214.096002 Eh
Sum of electronic and thermal Enthalpies -214.095058 Eh
Sum of electronic and thermal Free Energies -214.131621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6314 -0.9363 0.2827 1.9022

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.8932 -26.2754 -26.4234 0.3018 -0.0911 -0.0598

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