GENERAL INFO

Title: NEt3H_MeOH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320878
Program: Gaussian 09 AM64L-G09RevB.01
Author: Garrido Barros, Pablo
Formula: C6H16N
Calculation type: Geometry optimization Minimum
Method(s): RTPSSTPSS
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
Atomic radii SMD-Coulomb.
Solvent Methanol
Eps= 32.613000
Eps(inf)= 1.765709

JOB |

Energies

Energy Value Units
SCF Done: -292.951536357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6959 -2.4281 0.1527 6.1937

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.1039 -36.9381 -37.5170 3.5172 0.4703 -0.5446

JOB |

Energies

Energy Value Units
SCF Done: -292.951536357 Eh
Zero-point correction 0.218225 Eh
Thermal correction to Energy 0.227917 Eh
Thermal correction to Enthalpy 0.228861 Eh
Thermal correction to Gibbs Free Energy 0.183561 Eh
Sum of electronic and zero-point Energies -292.733311 Eh
Sum of electronic and thermal Energies -292.723620 Eh
Sum of electronic and thermal Enthalpies -292.722676 Eh
Sum of electronic and thermal Free Energies -292.767975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6959 -2.4281 0.1527 6.1937

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.1039 -36.9381 -37.5170 3.5172 0.4703 -0.5446

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