GENERAL INFO

Title: propachlor_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/256694
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H14ClNO
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: -1018.01705142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3261 0.8484 -0.7569 6.4274

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3149 -90.7766 -83.8641 2.1504 2.0550 2.6443

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Energies

Energy Value Units
SCF Done: -1018.01705142 Eh
Zero-point correction 0.230406 Eh
Thermal correction to Energy 0.244296 Eh
Thermal correction to Enthalpy 0.245240 Eh
Thermal correction to Gibbs Free Energy 0.188202 Eh
Sum of electronic and zero-point Energies -1017.786646 Eh
Sum of electronic and thermal Energies -1017.772756 Eh
Sum of electronic and thermal Enthalpies -1017.771811 Eh
Sum of electronic and thermal Free Energies -1017.828849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3261 0.8484 -0.7569 6.4274

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3149 -90.7766 -83.8641 2.1504 2.0550 2.6443

JOB |

Energies

Energy Value Units
SCF Done: -1018.01705142 Eh

Energy Value Units
HF -1018.0170514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3261 0.8484 -0.7569 6.4274

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3149 -90.7766 -83.8641 2.1504 2.0550 2.6443

JOB |

Energies

Energy Value Units
SCF Done: -1018.01705142 Eh

Energy Value Units
HF -1018.0170514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3261 0.8484 -0.7569 6.4274

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3149 -90.7766 -83.8641 2.1504 2.0550 2.6443

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1018.05790506 Eh

Energy Value Units
HF -1018.0579051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2295 0.8397 -0.7502 6.3305

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0452 -90.4875 -83.8392 2.0534 2.0193 2.6248

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