GENERAL INFO

Title: indaziflam_CONF18_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/372034
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -995.754149661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6747 -0.0789 1.1138 4.8063

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5658 -118.9175 -119.1171 4.7888 8.2974 -4.6154

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Energies

Energy Value Units
SCF Done: -995.754149661 Eh
Zero-point correction 0.345487 Eh
Thermal correction to Energy 0.366742 Eh
Thermal correction to Enthalpy 0.367686 Eh
Thermal correction to Gibbs Free Energy 0.292216 Eh
Sum of electronic and zero-point Energies -995.408662 Eh
Sum of electronic and thermal Energies -995.387408 Eh
Sum of electronic and thermal Enthalpies -995.386463 Eh
Sum of electronic and thermal Free Energies -995.461934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6747 -0.0789 1.1138 4.8063

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5658 -118.9175 -119.1171 4.7888 8.2974 -4.6154

JOB |

Energies

Energy Value Units
SCF Done: -995.754149661 Eh

Energy Value Units
HF -995.7541497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6747 -0.0789 1.1138 4.8063

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5658 -118.9175 -119.1171 4.7888 8.2974 -4.6154

JOB |

Energies

Energy Value Units
SCF Done: -995.754149661 Eh

Energy Value Units
HF -995.7541497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6747 -0.0789 1.1138 4.8063

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5658 -118.9175 -119.1171 4.7888 8.2974 -4.6154

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -995.819241021 Eh

Energy Value Units
HF -995.819241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5636 -0.1470 1.1243 4.7023

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6381 -119.0897 -118.7589 4.6118 8.3296 -4.5882

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