GENERAL INFO

Title: pretilachlor_CONF1340_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369328
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H26ClNO2
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: -1329.22444426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3100 -6.7630 0.9691 8.0779

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8063 -144.7874 -136.2948 -11.3257 5.9439 3.3930

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Energies

Energy Value Units
SCF Done: -1329.22444426 Eh
Zero-point correction 0.405040 Eh
Thermal correction to Energy 0.428155 Eh
Thermal correction to Enthalpy 0.429099 Eh
Thermal correction to Gibbs Free Energy 0.350984 Eh
Sum of electronic and zero-point Energies -1328.819404 Eh
Sum of electronic and thermal Energies -1328.796289 Eh
Sum of electronic and thermal Enthalpies -1328.795345 Eh
Sum of electronic and thermal Free Energies -1328.873461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3100 -6.7630 0.9691 8.0779

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8063 -144.7874 -136.2948 -11.3257 5.9439 3.3930

JOB |

Energies

Energy Value Units
SCF Done: -1329.22444426 Eh

Energy Value Units
HF -1329.2244443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3100 -6.7630 0.9691 8.0779

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8063 -144.7874 -136.2948 -11.3257 5.9439 3.3930

JOB |

Energies

Energy Value Units
SCF Done: -1329.22444426 Eh

Energy Value Units
HF -1329.2244443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3100 -6.7630 0.9691 8.0779

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8063 -144.7874 -136.2948 -11.3257 5.9439 3.3930

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1329.28453864 Eh

Energy Value Units
HF -1329.2845386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2079 -6.5889 0.9022 7.8698

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7990 -144.5400 -136.1793 -11.0459 5.8503 3.3084

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