GENERAL INFO

Title: propachlor_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/256691
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

JOB |

Energies

Energy Value Units
SCF Done: -1018.01378241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9643 5.7831 -0.3957 5.8763

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5052 -100.2029 -85.5664 5.0652 -5.6012 -5.7647

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Energies

Energy Value Units
SCF Done: -1018.01378241 Eh
Zero-point correction 0.230388 Eh
Thermal correction to Energy 0.243434 Eh
Thermal correction to Enthalpy 0.244378 Eh
Thermal correction to Gibbs Free Energy 0.189993 Eh
Sum of electronic and zero-point Energies -1017.783395 Eh
Sum of electronic and thermal Energies -1017.770348 Eh
Sum of electronic and thermal Enthalpies -1017.769404 Eh
Sum of electronic and thermal Free Energies -1017.823790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9643 5.7831 -0.3957 5.8763

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5052 -100.2029 -85.5664 5.0652 -5.6012 -5.7647

JOB |

Energies

Energy Value Units
SCF Done: -1018.01378241 Eh

Energy Value Units
HF -1018.0137824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9643 5.7831 -0.3957 5.8763

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5052 -100.2029 -85.5664 5.0652 -5.6012 -5.7647

JOB |

Energies

Energy Value Units
SCF Done: -1018.01378241 Eh

Energy Value Units
HF -1018.0137824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9643 5.7831 -0.3957 5.8763

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5052 -100.2029 -85.5664 5.0652 -5.6012 -5.7647

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1018.05477381 Eh

Energy Value Units
HF -1018.0547738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9000 5.6997 -0.3808 5.7829

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3573 -99.8562 -85.5346 4.9769 -5.4768 -5.6700

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