GENERAL INFO

Title: 41-MAC
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116458
Program: Gaussian 16 ES64L-G16RevB.01
Author: Sciortino, Giuseppe
Formula: C5H11N
Calculation type: Geometry optimization Minimum
Method(s): B3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 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
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -251.856484867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4479 -3.5413 1.8496 4.6856

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1723 -45.4373 -38.6788 4.6872 -1.8269 1.9857

JOB |

Energies

Energy Value Units
SCF Done: -251.856484867 Eh
Zero-point correction 0.154357 Eh
Thermal correction to Energy 0.161685 Eh
Thermal correction to Enthalpy 0.162629 Eh
Thermal correction to Gibbs Free Energy 0.123397 Eh
Sum of electronic and zero-point Energies -251.702128 Eh
Sum of electronic and thermal Energies -251.694800 Eh
Sum of electronic and thermal Enthalpies -251.693856 Eh
Sum of electronic and thermal Free Energies -251.733087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4479 -3.5413 1.8496 4.6856

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1723 -45.4373 -38.6788 4.6872 -1.8269 1.9857

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