GENERAL INFO

Title: triaziflam_CONF153_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/372004
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H24FN5O
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: -1111.53588668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0770 -1.0204 -2.3151 2.5311

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7114 -133.6947 -131.9467 -5.0914 -10.8973 1.3168

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Energies

Energy Value Units
SCF Done: -1111.53588668 Eh
Zero-point correction 0.397648 Eh
Thermal correction to Energy 0.423166 Eh
Thermal correction to Enthalpy 0.424110 Eh
Thermal correction to Gibbs Free Energy 0.338121 Eh
Sum of electronic and zero-point Energies -1111.138239 Eh
Sum of electronic and thermal Energies -1111.112721 Eh
Sum of electronic and thermal Enthalpies -1111.111777 Eh
Sum of electronic and thermal Free Energies -1111.197766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0770 -1.0204 -2.3151 2.5311

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7113 -133.6948 -131.9468 -5.0914 -10.8973 1.3168

JOB |

Energies

Energy Value Units
SCF Done: -1111.53588668 Eh

Energy Value Units
HF -1111.5358867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0770 -1.0204 -2.3151 2.5311

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7114 -133.6947 -131.9468 -5.0914 -10.8973 1.3168

JOB |

Energies

Energy Value Units
SCF Done: -1111.53588668 Eh

Energy Value Units
HF -1111.5358867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0770 -1.0204 -2.3151 2.5311

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7114 -133.6947 -131.9468 -5.0914 -10.8973 1.3168

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1111.60948222 Eh

Energy Value Units
HF -1111.6094822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0592 -1.1314 -2.2193 2.4917

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1168 -133.4927 -131.5861 -4.9640 -10.8659 1.3762

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