GENERAL INFO

Title: Acetamiprid_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353183
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

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Energies

Energy Value Units
SCF Done: -1067.10851021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5815 -9.5514 -4.3383 10.5065

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6523 -103.5001 -89.9852 -36.5446 -9.5147 -4.8589

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Energies

Energy Value Units
SCF Done: -1067.10851021 Eh
Zero-point correction 0.201119 Eh
Thermal correction to Energy 0.215670 Eh
Thermal correction to Enthalpy 0.216614 Eh
Thermal correction to Gibbs Free Energy 0.157310 Eh
Sum of electronic and zero-point Energies -1066.907391 Eh
Sum of electronic and thermal Energies -1066.892841 Eh
Sum of electronic and thermal Enthalpies -1066.891896 Eh
Sum of electronic and thermal Free Energies -1066.951201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5815 -9.5514 -4.3383 10.5065

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6523 -103.5001 -89.9852 -36.5446 -9.5147 -4.8589

JOB |

Energies

Energy Value Units
SCF Done: -1067.10851021 Eh

Energy Value Units
HF -1067.1085102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5815 -9.5514 -4.3383 10.5065

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6523 -103.5001 -89.9852 -36.5446 -9.5147 -4.8589

JOB |

Energies

Energy Value Units
SCF Done: -1067.10851021 Eh

Energy Value Units
HF -1067.1085102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5815 -9.5514 -4.3383 10.5065

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6523 -103.5001 -89.9852 -36.5446 -9.5147 -4.8589

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1067.15524295 Eh

Energy Value Units
HF -1067.155243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7057 -9.5554 -4.2333 10.4749

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1486 -103.2909 -89.7509 -36.4576 -9.4490 -4.7690

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