GENERAL INFO

Title: indaziflam_CONF28_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/372029
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H20FN5
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - 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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -995.744154777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2507 1.2022 -3.5630 4.9706

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1848 -117.1916 -126.5462 -0.0062 14.6605 6.5014

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Energies

Energy Value Units
SCF Done: -995.744154777 Eh
Zero-point correction 0.345079 Eh
Thermal correction to Energy 0.366531 Eh
Thermal correction to Enthalpy 0.367475 Eh
Thermal correction to Gibbs Free Energy 0.290596 Eh
Sum of electronic and zero-point Energies -995.399076 Eh
Sum of electronic and thermal Energies -995.377623 Eh
Sum of electronic and thermal Enthalpies -995.376679 Eh
Sum of electronic and thermal Free Energies -995.453559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2507 1.2022 -3.5630 4.9706

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1848 -117.1915 -126.5462 -0.0062 14.6605 6.5014

JOB |

Energies

Energy Value Units
SCF Done: -995.744154777 Eh

Energy Value Units
HF -995.7441548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2507 1.2022 -3.5630 4.9706

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1847 -117.1916 -126.5462 -0.0062 14.6605 6.5014

JOB |

Energies

Energy Value Units
SCF Done: -995.744154777 Eh

Energy Value Units
HF -995.7441548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2507 1.2022 -3.5630 4.9706

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1847 -117.1916 -126.5462 -0.0062 14.6605 6.5014

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -995.809091763 Eh

Energy Value Units
HF -995.8090918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1583 1.1236 -3.5375 4.8735

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5258 -117.2274 -126.0565 0.3584 14.2871 6.4957

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