GENERAL INFO

Title: Diafenthiuron_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343002
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: -1479.07800782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5032 -1.2120 -3.2247 7.3593

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.3599 -167.4938 -170.9351 9.6679 -18.0689 5.8203

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Energies

Energy Value Units
SCF Done: -1479.07800782 Eh
Zero-point correction 0.505148 Eh
Thermal correction to Energy 0.534337 Eh
Thermal correction to Enthalpy 0.535281 Eh
Thermal correction to Gibbs Free Energy 0.440920 Eh
Sum of electronic and zero-point Energies -1478.572859 Eh
Sum of electronic and thermal Energies -1478.543671 Eh
Sum of electronic and thermal Enthalpies -1478.542726 Eh
Sum of electronic and thermal Free Energies -1478.637088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5032 -1.2120 -3.2247 7.3593

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.3599 -167.4938 -170.9351 9.6679 -18.0689 5.8203

JOB |

Energies

Energy Value Units
SCF Done: -1479.07800782 Eh

Energy Value Units
HF -1479.0780078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5032 -1.2120 -3.2247 7.3593

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.3599 -167.4938 -170.9351 9.6679 -18.0689 5.8203

JOB |

Energies

Energy Value Units
SCF Done: -1479.07800782 Eh

Energy Value Units
HF -1479.0780078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5032 -1.2120 -3.2247 7.3593

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.3599 -167.4938 -170.9351 9.6679 -18.0689 5.8203

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1479.15470092 Eh

Energy Value Units
HF -1479.1547009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4421 -1.0833 -3.1567 7.2553

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.0734 -167.3235 -170.7295 9.1265 -17.8069 5.7142

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