GENERAL INFO

Title: triaziflam_CONF169_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/372003
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: -1111.53588664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0728 -1.0242 -2.3109 2.5287

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6842 -133.7025 -131.9390 -5.0992 -10.8853 1.3190

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Energies

Energy Value Units
SCF Done: -1111.53588664 Eh
Zero-point correction 0.397646 Eh
Thermal correction to Energy 0.423166 Eh
Thermal correction to Enthalpy 0.424111 Eh
Thermal correction to Gibbs Free Energy 0.338103 Eh
Sum of electronic and zero-point Energies -1111.138240 Eh
Sum of electronic and thermal Energies -1111.112720 Eh
Sum of electronic and thermal Enthalpies -1111.111776 Eh
Sum of electronic and thermal Free Energies -1111.197784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0728 -1.0242 -2.3109 2.5287

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6842 -133.7025 -131.9390 -5.0992 -10.8853 1.3190

JOB |

Energies

Energy Value Units
SCF Done: -1111.53588664 Eh

Energy Value Units
HF -1111.5358866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0728 -1.0242 -2.3109 2.5287

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6842 -133.7025 -131.9390 -5.0992 -10.8853 1.3190

JOB |

Energies

Energy Value Units
SCF Done: -1111.53588664 Eh

Energy Value Units
HF -1111.5358866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0728 -1.0242 -2.3109 2.5287

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6842 -133.7025 -131.9390 -5.0992 -10.8853 1.3190

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1111.60948241 Eh

Energy Value Units
HF -1111.6094824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0551 -1.1351 -2.2152 2.4897

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0904 -133.5000 -131.5789 -4.9716 -10.8543 1.3783

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