GENERAL INFO

Title: triflumizole_E_CONF197_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431766
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: -1580.21529794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2038 5.9282 1.3981 6.0943

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3332 -143.5341 -139.7440 15.3167 6.7155 4.1490

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Energies

Energy Value Units
SCF Done: -1580.21529794 Eh
Zero-point correction 0.284828 Eh
Thermal correction to Energy 0.306618 Eh
Thermal correction to Enthalpy 0.307562 Eh
Thermal correction to Gibbs Free Energy 0.229591 Eh
Sum of electronic and zero-point Energies -1579.930470 Eh
Sum of electronic and thermal Energies -1579.908680 Eh
Sum of electronic and thermal Enthalpies -1579.907736 Eh
Sum of electronic and thermal Free Energies -1579.985707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2038 5.9282 1.3981 6.0943

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3332 -143.5341 -139.7440 15.3167 6.7155 4.1490

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Energies

Energy Value Units
SCF Done: -1580.21529794 Eh

Energy Value Units
HF -1580.2152979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2038 5.9282 1.3981 6.0943

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3332 -143.5341 -139.7440 15.3167 6.7155 4.1490

JOB |

Energies

Energy Value Units
SCF Done: -1580.21529794 Eh

Energy Value Units
HF -1580.2152979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2038 5.9282 1.3981 6.0943

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3332 -143.5341 -139.7440 15.3167 6.7155 4.1490

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1580.29616551 Eh

Energy Value Units
HF -1580.2961655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3490 5.7174 1.3315 5.8807

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6135 -143.1764 -139.2241 15.3953 6.4499 3.9711

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