GENERAL INFO

Title: triflumizole_E_CONF194_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431767
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

JOB |

Energies

Energy Value Units
SCF Done: -1580.21570621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6239 5.6165 1.9688 5.9842

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8741 -141.0115 -137.6788 -11.5415 -6.0570 6.2550

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Energies

Energy Value Units
SCF Done: -1580.21570621 Eh
Zero-point correction 0.284994 Eh
Thermal correction to Energy 0.306697 Eh
Thermal correction to Enthalpy 0.307641 Eh
Thermal correction to Gibbs Free Energy 0.229066 Eh
Sum of electronic and zero-point Energies -1579.930712 Eh
Sum of electronic and thermal Energies -1579.909009 Eh
Sum of electronic and thermal Enthalpies -1579.908065 Eh
Sum of electronic and thermal Free Energies -1579.986641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6239 5.6165 1.9688 5.9842

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8741 -141.0115 -137.6788 -11.5415 -6.0570 6.2550

JOB |

Energies

Energy Value Units
SCF Done: -1580.21570621 Eh

Energy Value Units
HF -1580.2157062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6239 5.6165 1.9688 5.9842

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8741 -141.0115 -137.6788 -11.5415 -6.0570 6.2550

JOB |

Energies

Energy Value Units
SCF Done: -1580.21570621 Eh

Energy Value Units
HF -1580.2157062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6239 5.6165 1.9688 5.9842

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8741 -141.0115 -137.6788 -11.5415 -6.0570 6.2550

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1580.29649644 Eh

Energy Value Units
HF -1580.2964964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4499 5.4426 1.9013 5.7827

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1094 -140.5184 -137.2574 -11.7271 -5.8812 6.0841

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