GENERAL INFO

Title: propachlor_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369315
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: -1018.01612841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8856 -1.5622 -0.1025 8.0395

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3188 -88.9324 -84.1624 0.1850 -0.2451 -0.1235

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Energies

Energy Value Units
SCF Done: -1018.01612841 Eh
Zero-point correction 0.229869 Eh
Thermal correction to Energy 0.243931 Eh
Thermal correction to Enthalpy 0.244875 Eh
Thermal correction to Gibbs Free Energy 0.186172 Eh
Sum of electronic and zero-point Energies -1017.786260 Eh
Sum of electronic and thermal Energies -1017.772198 Eh
Sum of electronic and thermal Enthalpies -1017.771253 Eh
Sum of electronic and thermal Free Energies -1017.829957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8856 -1.5622 -0.1025 8.0395

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3188 -88.9324 -84.1624 0.1850 -0.2451 -0.1235

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Energies

Energy Value Units
SCF Done: -1018.01612841 Eh

Energy Value Units
HF -1018.0161284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8856 -1.5622 -0.1025 8.0395

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3188 -88.9324 -84.1624 0.1850 -0.2451 -0.1235

JOB |

Energies

Energy Value Units
SCF Done: -1018.01612841 Eh

Energy Value Units
HF -1018.0161284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8856 -1.5622 -0.1025 8.0395

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3188 -88.9324 -84.1624 0.1850 -0.2451 -0.1235

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1018.05711315 Eh

Energy Value Units
HF -1018.0571132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7755 -1.4902 -0.0880 7.9175

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9075 -88.8532 -84.1224 0.2148 -0.2333 -0.0954

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