GENERAL INFO

Title: triaziflam_CONF152_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/372005
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: -1111.53588658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0748 -1.0226 -2.3122 2.5293

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6960 -133.6972 -131.9497 -5.0962 -10.8894 1.3153

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Energies

Energy Value Units
SCF Done: -1111.53588658 Eh
Zero-point correction 0.397649 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 -1111.138237 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 -1111.197765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0748 -1.0226 -2.3122 2.5293

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6960 -133.6972 -131.9496 -5.0962 -10.8894 1.3153

JOB |

Energies

Energy Value Units
SCF Done: -1111.53588658 Eh

Energy Value Units
HF -1111.5358866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0748 -1.0226 -2.3122 2.5293

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6960 -133.6972 -131.9496 -5.0962 -10.8894 1.3153

JOB |

Energies

Energy Value Units
SCF Done: -1111.53588658 Eh

Energy Value Units
HF -1111.5358866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0748 -1.0226 -2.3122 2.5293

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6960 -133.6972 -131.9496 -5.0962 -10.8894 1.3153

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1111.60948217 Eh

Energy Value Units
HF -1111.6094822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0570 -1.1336 -2.2164 2.4901

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1019 -133.4949 -131.5893 -4.9689 -10.8582 1.3747

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