GENERAL INFO

Title: GEOM16_Substrate
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5283
Program: Gaussian 16 ES64L-G16RevA.03
Author: montilla, marc
Formula: C15H17N3
Calculation type: Geometry optimization Minimum
Method(s): RBP86 - Grimme-D3(BJ)
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 UFF
Solvent 2,2,2-TriFluoroEthanol
Eps= 26.726000
Eps(inf)= 1.665906

JOB |

Energies

Energy Value Units
SCF Done: -745.609927812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.2662 1.4804 1.5041

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9052 -110.5628 -100.3090 -0.0001 0.0000 -0.6221

JOB |

Energies

Energy Value Units
SCF Done: -745.609927812 Eh
Zero-point correction 0.288467 Eh
Thermal correction to Energy 0.302936 Eh
Thermal correction to Enthalpy 0.303880 Eh
Thermal correction to Gibbs Free Energy 0.247907 Eh
Sum of electronic and zero-point Energies -745.321461 Eh
Sum of electronic and thermal Energies -745.306992 Eh
Sum of electronic and thermal Enthalpies -745.306048 Eh
Sum of electronic and thermal Free Energies -745.362020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.2662 1.4804 1.5041

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9052 -110.5627 -100.3090 -0.0001 0.0000 -0.6222

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