GENERAL INFO

Title: Fenhexamid_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452653
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C14H17Cl2NO2
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: -1669.67181698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7324 2.3406 -4.7829 5.5997

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7664 -125.9064 -132.5312 0.3837 7.0782 -0.1078

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Energies

Energy Value Units
SCF Done: -1669.67181698 Eh
Zero-point correction 0.289131 Eh
Thermal correction to Energy 0.307525 Eh
Thermal correction to Enthalpy 0.308470 Eh
Thermal correction to Gibbs Free Energy 0.241485 Eh
Sum of electronic and zero-point Energies -1669.382686 Eh
Sum of electronic and thermal Energies -1669.364292 Eh
Sum of electronic and thermal Enthalpies -1669.363347 Eh
Sum of electronic and thermal Free Energies -1669.430332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7324 2.3406 -4.7829 5.5997

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7664 -125.9064 -132.5312 0.3837 7.0782 -0.1078

JOB |

Energies

Energy Value Units
SCF Done: -1669.67181698 Eh

Energy Value Units
HF -1669.671817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7324 2.3406 -4.7829 5.5997

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7664 -125.9064 -132.5312 0.3837 7.0782 -0.1078

JOB |

Energies

Energy Value Units
SCF Done: -1669.67181698 Eh

Energy Value Units
HF -1669.671817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7324 2.3406 -4.7829 5.5997

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7664 -125.9064 -132.5312 0.3837 7.0782 -0.1078

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1669.73137675 Eh

Energy Value Units
HF -1669.7313768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7218 2.3822 -4.7400 5.5773

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7982 -125.4311 -131.9988 0.7462 6.9651 -0.0933

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