GENERAL INFO

Title: Pyridalyl_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352315
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H14Cl4F3NO3
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: -3115.58709725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0666 1.9045 -0.2357 2.8202

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7037 -213.3699 -193.2334 5.2961 -9.7276 5.3710

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Energies

Energy Value Units
SCF Done: -3115.58709725 Eh
Zero-point correction 0.295837 Eh
Thermal correction to Energy 0.323233 Eh
Thermal correction to Enthalpy 0.324177 Eh
Thermal correction to Gibbs Free Energy 0.233579 Eh
Sum of electronic and zero-point Energies -3115.291260 Eh
Sum of electronic and thermal Energies -3115.263864 Eh
Sum of electronic and thermal Enthalpies -3115.262920 Eh
Sum of electronic and thermal Free Energies -3115.353518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0666 1.9045 -0.2357 2.8202

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7037 -213.3699 -193.2334 5.2961 -9.7276 5.3710

JOB |

Energies

Energy Value Units
SCF Done: -3115.58709725 Eh

Energy Value Units
HF -3115.5870972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0666 1.9045 -0.2357 2.8202

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7037 -213.3699 -193.2334 5.2961 -9.7276 5.3710

JOB |

Energies

Energy Value Units
SCF Done: -3115.58709725 Eh

Energy Value Units
HF -3115.5870972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0666 1.9045 -0.2357 2.8202

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7037 -213.3699 -193.2334 5.2961 -9.7276 5.3710

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3115.69554030 Eh

Energy Value Units
HF -3115.6955403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0275 1.8393 -0.1439 2.7413

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6672 -211.7280 -192.4629 4.9191 -9.6559 5.1070

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