GENERAL INFO

Title: acetochlor_CONF49_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369688
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H20ClNO2
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: -1211.24370238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4455 -4.9286 0.0700 5.5024

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6539 -138.8846 -110.1128 2.8635 -5.9650 5.2467

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Energies

Energy Value Units
SCF Done: -1211.24370238 Eh
Zero-point correction 0.319619 Eh
Thermal correction to Energy 0.338747 Eh
Thermal correction to Enthalpy 0.339691 Eh
Thermal correction to Gibbs Free Energy 0.271827 Eh
Sum of electronic and zero-point Energies -1210.924083 Eh
Sum of electronic and thermal Energies -1210.904956 Eh
Sum of electronic and thermal Enthalpies -1210.904012 Eh
Sum of electronic and thermal Free Energies -1210.971876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4455 -4.9286 0.0700 5.5024

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6539 -138.8847 -110.1128 2.8635 -5.9650 5.2467

JOB |

Energies

Energy Value Units
SCF Done: -1211.24370238 Eh

Energy Value Units
HF -1211.2437024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4455 -4.9286 0.0700 5.5024

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6538 -138.8846 -110.1128 2.8635 -5.9650 5.2467

JOB |

Energies

Energy Value Units
SCF Done: -1211.24370238 Eh

Energy Value Units
HF -1211.2437024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4455 -4.9286 0.0700 5.5024

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6538 -138.8846 -110.1128 2.8635 -5.9650 5.2467

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1211.29746728 Eh

Energy Value Units
HF -1211.2974673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3611 -4.9226 0.0975 5.4604

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7296 -138.3463 -110.0406 2.5949 -5.8206 5.0593

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