GENERAL INFO

Title: dimethenamid_CONF111_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369564
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H18ClNO2S
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: -1531.99838702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8582 -8.2747 0.1228 8.3200

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7516 -141.2280 -109.1749 8.8797 6.8524 -2.6290

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Energies

Energy Value Units
SCF Done: -1531.99838702 Eh
Zero-point correction 0.285162 Eh
Thermal correction to Energy 0.304415 Eh
Thermal correction to Enthalpy 0.305359 Eh
Thermal correction to Gibbs Free Energy 0.237059 Eh
Sum of electronic and zero-point Energies -1531.713225 Eh
Sum of electronic and thermal Energies -1531.693972 Eh
Sum of electronic and thermal Enthalpies -1531.693028 Eh
Sum of electronic and thermal Free Energies -1531.761328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8582 -8.2747 0.1228 8.3200

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7516 -141.2280 -109.1749 8.8797 6.8524 -2.6290

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Energies

Energy Value Units
SCF Done: -1531.99838702 Eh

Energy Value Units
HF -1531.998387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8582 -8.2747 0.1228 8.3200

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7516 -141.2280 -109.1749 8.8797 6.8524 -2.6290

JOB |

Energies

Energy Value Units
SCF Done: -1531.99838702 Eh

Energy Value Units
HF -1531.998387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8582 -8.2747 0.1228 8.3200

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7516 -141.2280 -109.1749 8.8797 6.8524 -2.6290

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1532.05545724 Eh

Energy Value Units
HF -1532.0554572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8380 -8.0595 0.1787 8.1049

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8538 -140.7151 -109.1717 8.4458 6.7353 -2.7128

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