GENERAL INFO

Title: pretilachlor_CONF1661_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369327
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: -1329.22140620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5741 -6.7231 -1.8892 7.1587

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1425 -159.6993 -126.8019 9.0751 -8.1998 -0.4690

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Energies

Energy Value Units
SCF Done: -1329.22140620 Eh
Zero-point correction 0.404508 Eh
Thermal correction to Energy 0.427925 Eh
Thermal correction to Enthalpy 0.428869 Eh
Thermal correction to Gibbs Free Energy 0.349428 Eh
Sum of electronic and zero-point Energies -1328.816898 Eh
Sum of electronic and thermal Energies -1328.793482 Eh
Sum of electronic and thermal Enthalpies -1328.792537 Eh
Sum of electronic and thermal Free Energies -1328.871978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5741 -6.7231 -1.8892 7.1587

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1425 -159.6993 -126.8019 9.0751 -8.1998 -0.4690

JOB |

Energies

Energy Value Units
SCF Done: -1329.22140620 Eh

Energy Value Units
HF -1329.2214062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5741 -6.7231 -1.8892 7.1587

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1426 -159.6993 -126.8019 9.0751 -8.1998 -0.4690

JOB |

Energies

Energy Value Units
SCF Done: -1329.22140620 Eh

Energy Value Units
HF -1329.2214062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5741 -6.7231 -1.8892 7.1587

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1426 -159.6993 -126.8019 9.0751 -8.1998 -0.4690

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1329.28166388 Eh

Energy Value Units
HF -1329.2816639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5009 -6.6420 -1.7866 7.0399

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2191 -159.1934 -126.7745 8.7388 -7.9110 -0.4629

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