GENERAL INFO

Title: Diafenthiuron_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343005
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C23H32N2OS
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: -1479.07810233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1780 -0.7866 3.4119 7.1012

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.7011 -169.1590 -171.9503 -9.3773 -24.2793 -5.3157

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Energies

Energy Value Units
SCF Done: -1479.07810233 Eh
Zero-point correction 0.505472 Eh
Thermal correction to Energy 0.533589 Eh
Thermal correction to Enthalpy 0.534533 Eh
Thermal correction to Gibbs Free Energy 0.445923 Eh
Sum of electronic and zero-point Energies -1478.572630 Eh
Sum of electronic and thermal Energies -1478.544513 Eh
Sum of electronic and thermal Enthalpies -1478.543569 Eh
Sum of electronic and thermal Free Energies -1478.632179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1780 -0.7866 3.4119 7.1012

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.7011 -169.1590 -171.9503 -9.3773 -24.2793 -5.3157

JOB |

Energies

Energy Value Units
SCF Done: -1479.07810233 Eh

Energy Value Units
HF -1479.0781023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1780 -0.7866 3.4119 7.1012

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.7011 -169.1590 -171.9503 -9.3773 -24.2793 -5.3157

JOB |

Energies

Energy Value Units
SCF Done: -1479.07810233 Eh

Energy Value Units
HF -1479.0781023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1780 -0.7866 3.4119 7.1012

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.7011 -169.1590 -171.9503 -9.3773 -24.2793 -5.3157

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1479.15476409 Eh

Energy Value Units
HF -1479.1547641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1013 -0.6971 3.4108 7.0246

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.6247 -168.9971 -171.7129 -8.9117 -23.7782 -5.1531

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