GENERAL INFO

Title: triflumizole_E_CONF40_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431765
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H15ClF3N3O
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: -1580.21660386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9704 5.3280 -0.8950 5.7507

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3026 -142.9937 -137.7614 8.5455 -3.6062 -1.5071

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Energies

Energy Value Units
SCF Done: -1580.21660386 Eh
Zero-point correction 0.285055 Eh
Thermal correction to Energy 0.306654 Eh
Thermal correction to Enthalpy 0.307598 Eh
Thermal correction to Gibbs Free Energy 0.230393 Eh
Sum of electronic and zero-point Energies -1579.931549 Eh
Sum of electronic and thermal Energies -1579.909950 Eh
Sum of electronic and thermal Enthalpies -1579.909006 Eh
Sum of electronic and thermal Free Energies -1579.986211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9704 5.3280 -0.8950 5.7507

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3026 -142.9937 -137.7614 8.5455 -3.6062 -1.5071

JOB |

Energies

Energy Value Units
SCF Done: -1580.21660386 Eh

Energy Value Units
HF -1580.2166039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9704 5.3280 -0.8950 5.7507

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3026 -142.9937 -137.7614 8.5455 -3.6062 -1.5071

JOB |

Energies

Energy Value Units
SCF Done: -1580.21660386 Eh

Energy Value Units
HF -1580.2166039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9704 5.3280 -0.8950 5.7507

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3026 -142.9937 -137.7614 8.5455 -3.6062 -1.5071

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1580.29745334 Eh

Energy Value Units
HF -1580.2974533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7458 5.1550 -0.8012 5.5013

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5923 -142.4301 -137.1483 8.8259 -3.2588 -1.3561

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