GENERAL INFO

Title: tba_acetonitrile
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97328
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C16H36N
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
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -686.101935131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8120 0.9610 0.3492 8.8711

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6594 -97.1630 -100.6137 -0.1364 -3.6314 2.1633

JOB |

Energies

Energy Value Units
SCF Done: -686.101935131 Eh
Zero-point correction 0.503148 Eh
Thermal correction to Energy 0.526168 Eh
Thermal correction to Enthalpy 0.527112 Eh
Thermal correction to Gibbs Free Energy 0.448786 Eh
Sum of electronic and zero-point Energies -685.598787 Eh
Sum of electronic and thermal Energies -685.575767 Eh
Sum of electronic and thermal Enthalpies -685.574823 Eh
Sum of electronic and thermal Free Energies -685.653149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8120 0.9610 0.3492 8.8711

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6594 -97.1629 -100.6137 -0.1364 -3.6314 2.1633

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