GENERAL INFO

Title: TMA+_opt_dmf
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478059
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 n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -214.304065686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6359 -0.9350 0.2824 1.9053

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.3037 -26.6720 -26.8326 0.3110 -0.0964 -0.0558

JOB |

Energies

Energy Value Units
SCF Done: -214.304065686 Eh
Zero-point correction 0.164007 Eh
Thermal correction to Energy 0.170586 Eh
Thermal correction to Enthalpy 0.171530 Eh
Thermal correction to Gibbs Free Energy 0.135155 Eh
Sum of electronic and zero-point Energies -214.140059 Eh
Sum of electronic and thermal Energies -214.133480 Eh
Sum of electronic and thermal Enthalpies -214.132535 Eh
Sum of electronic and thermal Free Energies -214.168911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6359 -0.9350 0.2824 1.9053

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.3037 -26.6720 -26.8326 0.3110 -0.0964 -0.0558

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