GENERAL INFO

Title: /R_PhI mmNMe2-PhI
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43208
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C10H15IN2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
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 n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -511.025642571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8229 0.5273 -3.5144 5.2195

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1269 -70.7899 -98.1860 -3.4124 3.1973 0.9409

JOB |

Energies

Energy Value Units
SCF Done: -511.025642571 Eh
Zero-point correction 0.237131 Eh
Thermal correction to Energy 0.251746 Eh
Thermal correction to Enthalpy 0.252690 Eh
Thermal correction to Gibbs Free Energy 0.194180 Eh
Sum of electronic and zero-point Energies -510.788512 Eh
Sum of electronic and thermal Energies -510.773897 Eh
Sum of electronic and thermal Enthalpies -510.772953 Eh
Sum of electronic and thermal Free Energies -510.831462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8229 0.5273 -3.5144 5.2195

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1268 -70.7899 -98.1860 -3.4124 3.1973 0.9409

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