GENERAL INFO

Title: tba-cl_acetonitrile
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97327
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C16H36ClN
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: 0 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: -1146.50056033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.7699 2.5104 -4.8092 17.6255

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3996 -117.6544 -125.7525 3.5814 -13.9785 3.7950

JOB |

Energies

Energy Value Units
SCF Done: -1146.50056033 Eh
Zero-point correction 0.503654 Eh
Thermal correction to Energy 0.528891 Eh
Thermal correction to Enthalpy 0.529835 Eh
Thermal correction to Gibbs Free Energy 0.445742 Eh
Sum of electronic and zero-point Energies -1145.996906 Eh
Sum of electronic and thermal Energies -1145.971669 Eh
Sum of electronic and thermal Enthalpies -1145.970725 Eh
Sum of electronic and thermal Free Energies -1146.054818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.7699 2.5104 -4.8092 17.6255

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3996 -117.6543 -125.7525 3.5814 -13.9785 3.7951

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