GENERAL INFO

Title: dimethenamid_CONF107_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369565
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: -1531.99725734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3648 3.4698 0.1041 5.5769

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5132 -124.4932 -108.2201 -19.8968 -5.2090 5.0275

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Energies

Energy Value Units
SCF Done: -1531.99725734 Eh
Zero-point correction 0.284894 Eh
Thermal correction to Energy 0.304263 Eh
Thermal correction to Enthalpy 0.305207 Eh
Thermal correction to Gibbs Free Energy 0.235948 Eh
Sum of electronic and zero-point Energies -1531.712364 Eh
Sum of electronic and thermal Energies -1531.692995 Eh
Sum of electronic and thermal Enthalpies -1531.692051 Eh
Sum of electronic and thermal Free Energies -1531.761310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3648 3.4698 0.1041 5.5769

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5132 -124.4932 -108.2201 -19.8968 -5.2090 5.0275

JOB |

Energies

Energy Value Units
SCF Done: -1531.99725734 Eh

Energy Value Units
HF -1531.9972573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3648 3.4698 0.1041 5.5769

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5132 -124.4932 -108.2201 -19.8968 -5.2090 5.0276

JOB |

Energies

Energy Value Units
SCF Done: -1531.99725734 Eh

Energy Value Units
HF -1531.9972573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3648 3.4698 0.1041 5.5769

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5132 -124.4932 -108.2201 -19.8968 -5.2090 5.0276

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1532.05436298 Eh

Energy Value Units
HF -1532.054363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3094 3.4736 0.1937 5.5384

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1831 -124.4153 -108.2098 -19.3594 -4.9648 4.9590

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