GENERAL INFO

Title: triaziflam_CONF49_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/372001
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: -1111.53918177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2198 4.8895 -0.7924 5.1013

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5052 -129.5703 -146.8202 -9.3026 15.8748 12.2219

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Energies

Energy Value Units
SCF Done: -1111.53918177 Eh
Zero-point correction 0.398215 Eh
Thermal correction to Energy 0.423326 Eh
Thermal correction to Enthalpy 0.424270 Eh
Thermal correction to Gibbs Free Energy 0.342280 Eh
Sum of electronic and zero-point Energies -1111.140966 Eh
Sum of electronic and thermal Energies -1111.115856 Eh
Sum of electronic and thermal Enthalpies -1111.114912 Eh
Sum of electronic and thermal Free Energies -1111.196902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2198 4.8895 -0.7924 5.1013

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5052 -129.5703 -146.8202 -9.3026 15.8748 12.2219

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Energies

Energy Value Units
SCF Done: -1111.53918177 Eh

Energy Value Units
HF -1111.5391818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2198 4.8895 -0.7924 5.1013

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5052 -129.5703 -146.8202 -9.3026 15.8748 12.2219

JOB |

Energies

Energy Value Units
SCF Done: -1111.53918177 Eh

Energy Value Units
HF -1111.5391818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2198 4.8895 -0.7924 5.1013

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5052 -129.5703 -146.8202 -9.3026 15.8748 12.2219

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1111.61264041 Eh

Energy Value Units
HF -1111.6126404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0840 4.8377 -0.8416 5.0286

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2409 -129.3925 -146.2797 -8.9075 15.4711 11.6953

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