GENERAL INFO

Title: NEt3_MeOH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320877
Program: Gaussian 09 AM64L-G09RevB.01
Author: Garrido Barros, Pablo
Formula: C6H15N
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: 0 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: -292.470647419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3839 -0.0547 0.0866 1.3877

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1441 -45.2398 -45.9267 -0.3746 -0.1110 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -292.470647419 Eh
Zero-point correction 0.202131 Eh
Thermal correction to Energy 0.211678 Eh
Thermal correction to Enthalpy 0.212623 Eh
Thermal correction to Gibbs Free Energy 0.168334 Eh
Sum of electronic and zero-point Energies -292.268517 Eh
Sum of electronic and thermal Energies -292.258969 Eh
Sum of electronic and thermal Enthalpies -292.258025 Eh
Sum of electronic and thermal Free Energies -292.302313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3839 -0.0547 0.0866 1.3877

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1441 -45.2398 -45.9267 -0.3746 -0.1110 -0.0024

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