GENERAL INFO

Title: Acetamiprid_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353185
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: -1067.11207321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4551 -14.7407 -0.8691 14.7733

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8850 -109.5753 -91.6004 -23.3550 -3.7437 1.8034

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Energies

Energy Value Units
SCF Done: -1067.11207321 Eh
Zero-point correction 0.201322 Eh
Thermal correction to Energy 0.215835 Eh
Thermal correction to Enthalpy 0.216779 Eh
Thermal correction to Gibbs Free Energy 0.157492 Eh
Sum of electronic and zero-point Energies -1066.910751 Eh
Sum of electronic and thermal Energies -1066.896238 Eh
Sum of electronic and thermal Enthalpies -1066.895294 Eh
Sum of electronic and thermal Free Energies -1066.954581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4551 -14.7407 -0.8691 14.7733

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8850 -109.5754 -91.6004 -23.3550 -3.7437 1.8034

JOB |

Energies

Energy Value Units
SCF Done: -1067.11207321 Eh

Energy Value Units
HF -1067.1120732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4551 -14.7407 -0.8691 14.7733

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8850 -109.5753 -91.6004 -23.3550 -3.7437 1.8034

JOB |

Energies

Energy Value Units
SCF Done: -1067.11207321 Eh

Energy Value Units
HF -1067.1120732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4551 -14.7407 -0.8691 14.7733

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8850 -109.5753 -91.6004 -23.3550 -3.7437 1.8034

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1067.15891823 Eh

Energy Value Units
HF -1067.1589182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3697 -14.6101 -0.7883 14.6361

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6949 -109.3818 -91.3156 -23.6059 -3.6462 1.7782

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