GENERAL INFO

Title: triflumizole_E_CONF55_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431764
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: -1580.21610356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9284 5.3059 -0.8452 5.7084

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2462 -143.6774 -138.2189 9.4985 -3.9901 -0.8286

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Energies

Energy Value Units
SCF Done: -1580.21610356 Eh
Zero-point correction 0.284969 Eh
Thermal correction to Energy 0.306670 Eh
Thermal correction to Enthalpy 0.307614 Eh
Thermal correction to Gibbs Free Energy 0.230339 Eh
Sum of electronic and zero-point Energies -1579.931135 Eh
Sum of electronic and thermal Energies -1579.909434 Eh
Sum of electronic and thermal Enthalpies -1579.908490 Eh
Sum of electronic and thermal Free Energies -1579.985765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9284 5.3059 -0.8452 5.7084

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2462 -143.6774 -138.2189 9.4985 -3.9901 -0.8286

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Energies

Energy Value Units
SCF Done: -1580.21610356 Eh

Energy Value Units
HF -1580.2161036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9284 5.3059 -0.8452 5.7084

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2461 -143.6774 -138.2189 9.4985 -3.9901 -0.8286

JOB |

Energies

Energy Value Units
SCF Done: -1580.21610356 Eh

Energy Value Units
HF -1580.2161036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9284 5.3059 -0.8452 5.7084

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2461 -143.6774 -138.2189 9.4985 -3.9901 -0.8286

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1580.29698158 Eh

Energy Value Units
HF -1580.2969816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7065 5.1247 -0.7443 5.4524

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4317 -143.1586 -137.6009 9.7014 -3.6128 -0.6619

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