GENERAL INFO

Title: Diafenthiuron_CONF21_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343006
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

JOB |

Energies

Energy Value Units
SCF Done: -1479.07629320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2341 -1.6833 -6.0945 8.2081

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8771 -170.5382 -186.9049 -4.2674 13.1733 0.9650

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Energies

Energy Value Units
SCF Done: -1479.07629320 Eh
Zero-point correction 0.506615 Eh
Thermal correction to Energy 0.535263 Eh
Thermal correction to Enthalpy 0.536207 Eh
Thermal correction to Gibbs Free Energy 0.445652 Eh
Sum of electronic and zero-point Energies -1478.569678 Eh
Sum of electronic and thermal Energies -1478.541030 Eh
Sum of electronic and thermal Enthalpies -1478.540086 Eh
Sum of electronic and thermal Free Energies -1478.630642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2341 -1.6833 -6.0945 8.2081

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8771 -170.5382 -186.9049 -4.2674 13.1733 0.9650

JOB |

Energies

Energy Value Units
SCF Done: -1479.07629320 Eh

Energy Value Units
HF -1479.0762932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2341 -1.6833 -6.0945 8.2081

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8771 -170.5382 -186.9049 -4.2674 13.1733 0.9650

JOB |

Energies

Energy Value Units
SCF Done: -1479.07629320 Eh

Energy Value Units
HF -1479.0762932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2341 -1.6833 -6.0945 8.2081

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8771 -170.5382 -186.9049 -4.2674 13.1733 0.9650

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1479.15322642 Eh

Energy Value Units
HF -1479.1532264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2020 -1.5850 -6.1005 8.1725

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5161 -170.2958 -186.5916 -3.8003 12.9494 0.9411

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