GENERAL INFO

Title: triflumizole_E_CONF62_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431763
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: -1580.21640749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1834 0.7139 -3.4804 4.7704

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7353 -140.6610 -137.6640 10.8763 5.8945 3.1534

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Energies

Energy Value Units
SCF Done: -1580.21640749 Eh
Zero-point correction 0.285056 Eh
Thermal correction to Energy 0.306701 Eh
Thermal correction to Enthalpy 0.307645 Eh
Thermal correction to Gibbs Free Energy 0.230923 Eh
Sum of electronic and zero-point Energies -1579.931351 Eh
Sum of electronic and thermal Energies -1579.909707 Eh
Sum of electronic and thermal Enthalpies -1579.908763 Eh
Sum of electronic and thermal Free Energies -1579.985485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1834 0.7139 -3.4804 4.7704

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7353 -140.6610 -137.6640 10.8763 5.8945 3.1534

JOB |

Energies

Energy Value Units
SCF Done: -1580.21640749 Eh

Energy Value Units
HF -1580.2164075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1834 0.7139 -3.4804 4.7704

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7353 -140.6610 -137.6640 10.8763 5.8945 3.1534

JOB |

Energies

Energy Value Units
SCF Done: -1580.21640749 Eh

Energy Value Units
HF -1580.2164075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1834 0.7139 -3.4804 4.7704

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7353 -140.6610 -137.6640 10.8763 5.8945 3.1534

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1580.29717071 Eh

Energy Value Units
HF -1580.2971707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9111 0.7133 -3.4275 4.5531

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0150 -140.1312 -137.0725 10.8262 5.2886 2.9252

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