GENERAL INFO

Title: acetochlor_CONF204_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369690
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: -1211.24124211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9038 7.1876 2.0979 7.5418

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7194 -135.0864 -107.0970 8.6030 -0.0271 -2.9916

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Energies

Energy Value Units
SCF Done: -1211.24124211 Eh
Zero-point correction 0.318551 Eh
Thermal correction to Energy 0.338180 Eh
Thermal correction to Enthalpy 0.339125 Eh
Thermal correction to Gibbs Free Energy 0.268479 Eh
Sum of electronic and zero-point Energies -1210.922691 Eh
Sum of electronic and thermal Energies -1210.903062 Eh
Sum of electronic and thermal Enthalpies -1210.902118 Eh
Sum of electronic and thermal Free Energies -1210.972763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9038 7.1876 2.0979 7.5418

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7194 -135.0864 -107.0970 8.6030 -0.0271 -2.9916

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Energies

Energy Value Units
SCF Done: -1211.24124211 Eh

Energy Value Units
HF -1211.2412421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9038 7.1876 2.0979 7.5418

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7194 -135.0864 -107.0970 8.6030 -0.0271 -2.9916

JOB |

Energies

Energy Value Units
SCF Done: -1211.24124211 Eh

Energy Value Units
HF -1211.2412421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9038 7.1876 2.0979 7.5418

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7194 -135.0864 -107.0970 8.6030 -0.0271 -2.9916

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1211.29508936 Eh

Energy Value Units
HF -1211.2950894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9225 7.0674 2.0054 7.4041

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8195 -134.7098 -107.1371 8.4364 0.1410 -2.8679

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