GENERAL INFO

Title: Acetamiprid_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353186
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H11ClN4
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: -1067.11203786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9119 12.4855 -0.2729 12.6340

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2798 -107.4868 -89.9921 -28.2355 -21.4302 -3.3432

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Energies

Energy Value Units
SCF Done: -1067.11203786 Eh
Zero-point correction 0.200831 Eh
Thermal correction to Energy 0.215543 Eh
Thermal correction to Enthalpy 0.216487 Eh
Thermal correction to Gibbs Free Energy 0.155590 Eh
Sum of electronic and zero-point Energies -1066.911207 Eh
Sum of electronic and thermal Energies -1066.896495 Eh
Sum of electronic and thermal Enthalpies -1066.895551 Eh
Sum of electronic and thermal Free Energies -1066.956448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9119 12.4855 -0.2729 12.6340

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2797 -107.4868 -89.9921 -28.2355 -21.4302 -3.3432

JOB |

Energies

Energy Value Units
SCF Done: -1067.11203786 Eh

Energy Value Units
HF -1067.1120379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9119 12.4855 -0.2729 12.6340

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2798 -107.4868 -89.9921 -28.2355 -21.4302 -3.3432

JOB |

Energies

Energy Value Units
SCF Done: -1067.11203786 Eh

Energy Value Units
HF -1067.1120379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9119 12.4855 -0.2729 12.6340

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2798 -107.4868 -89.9921 -28.2355 -21.4302 -3.3432

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1067.15896641 Eh

Energy Value Units
HF -1067.1589664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9938 12.3898 -0.2525 12.5518

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2147 -107.2004 -89.7408 -28.3819 -21.0124 -3.3054

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