GENERAL INFO

Title: Dimethylamine
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C2H7N
Calculation type: Geometry optimization Minimum
Method(s): RM06
Temperature 373.150 K
Pressure 30.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 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: -135.070343757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.3016 1.4217 1.4534

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.4554 -20.6218 -22.0301 -0.0003 -0.0003 2.5305

JOB |

Energies

Energy Value Units
SCF Done: -135.070343757 Eh
Zero-point correction 0.091648 Eh
Thermal correction to Energy 0.097927 Eh
Thermal correction to Enthalpy 0.099109 Eh
Thermal correction to Gibbs Free Energy 0.062206 Eh
Sum of electronic and zero-point Energies -134.978696 Eh
Sum of electronic and thermal Energies -134.972416 Eh
Sum of electronic and thermal Enthalpies -134.971235 Eh
Sum of electronic and thermal Free Energies -135.008138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.3016 1.4217 1.4534

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.4554 -20.6218 -22.0301 -0.0003 -0.0003 2.5305

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