GENERAL INFO

Title: indaziflam_CONF22_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/372033
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: -995.753997280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4464 0.4521 -3.0346 4.6142

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1785 -114.7254 -128.8054 1.7031 12.8933 6.0007

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Energies

Energy Value Units
SCF Done: -995.753997280 Eh
Zero-point correction 0.345423 Eh
Thermal correction to Energy 0.366692 Eh
Thermal correction to Enthalpy 0.367637 Eh
Thermal correction to Gibbs Free Energy 0.292018 Eh
Sum of electronic and zero-point Energies -995.408574 Eh
Sum of electronic and thermal Energies -995.387305 Eh
Sum of electronic and thermal Enthalpies -995.386361 Eh
Sum of electronic and thermal Free Energies -995.461979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4464 0.4521 -3.0346 4.6142

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1785 -114.7254 -128.8054 1.7031 12.8933 6.0007

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Energies

Energy Value Units
SCF Done: -995.753997280 Eh

Energy Value Units
HF -995.7539973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4464 0.4521 -3.0346 4.6142

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1785 -114.7254 -128.8054 1.7031 12.8933 6.0007

JOB |

Energies

Energy Value Units
SCF Done: -995.753997280 Eh

Energy Value Units
HF -995.7539973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4464 0.4521 -3.0346 4.6142

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1785 -114.7254 -128.8054 1.7031 12.8933 6.0007

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -995.819153984 Eh

Energy Value Units
HF -995.819154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3420 0.3935 -3.0067 4.5127

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4969 -114.8090 -128.3120 2.0347 12.5314 6.0028

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