GENERAL INFO

Title: triaziflam_CONF204_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/372002
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

JOB |

Energies

Energy Value Units
SCF Done: -1111.53608893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7324 -1.0880 2.1039 3.6161

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5701 -132.5894 -130.3369 -11.4897 6.6340 11.1922

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Energies

Energy Value Units
SCF Done: -1111.53608893 Eh
Zero-point correction 0.397628 Eh
Thermal correction to Energy 0.423154 Eh
Thermal correction to Enthalpy 0.424098 Eh
Thermal correction to Gibbs Free Energy 0.338344 Eh
Sum of electronic and zero-point Energies -1111.138461 Eh
Sum of electronic and thermal Energies -1111.112935 Eh
Sum of electronic and thermal Enthalpies -1111.111990 Eh
Sum of electronic and thermal Free Energies -1111.197744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7324 -1.0880 2.1039 3.6161

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5701 -132.5894 -130.3369 -11.4897 6.6340 11.1922

JOB |

Energies

Energy Value Units
SCF Done: -1111.53608893 Eh

Energy Value Units
HF -1111.5360889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7324 -1.0880 2.1039 3.6161

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5701 -132.5894 -130.3369 -11.4897 6.6340 11.1922

JOB |

Energies

Energy Value Units
SCF Done: -1111.53608893 Eh

Energy Value Units
HF -1111.5360889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7324 -1.0880 2.1039 3.6161

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5701 -132.5894 -130.3369 -11.4897 6.6340 11.1922

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1111.60973782 Eh

Energy Value Units
HF -1111.6097378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6038 -1.1966 2.0262 3.5095

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0457 -132.4199 -130.0513 -11.0913 5.9808 10.8375

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