GENERAL INFO

Title: TMA+_opt_thf
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478095
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 TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -214.294123081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6321 -0.9359 0.2831 1.9026

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.1674 -26.5471 -26.6995 0.3020 -0.0944 -0.0599

JOB |

Energies

Energy Value Units
SCF Done: -214.294123081 Eh
Zero-point correction 0.164066 Eh
Thermal correction to Energy 0.170647 Eh
Thermal correction to Enthalpy 0.171591 Eh
Thermal correction to Gibbs Free Energy 0.135211 Eh
Sum of electronic and zero-point Energies -214.130057 Eh
Sum of electronic and thermal Energies -214.123476 Eh
Sum of electronic and thermal Enthalpies -214.122532 Eh
Sum of electronic and thermal Free Energies -214.158912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6321 -0.9359 0.2831 1.9026

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.1674 -26.5471 -26.6995 0.3020 -0.0944 -0.0599

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