GENERAL INFO

Title: Imiprothrin_RS_CONF17_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452756
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C17H22N2O4
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

JOB |

Energies

Energy Value Units
SCF Done: -1071.77441653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5182 2.8453 3.9788 6.0253

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0610 -129.9642 -164.8716 -4.2790 3.0398 -4.9480

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Energies

Energy Value Units
SCF Done: -1071.77441653 Eh
Zero-point correction 0.366960 Eh
Thermal correction to Energy 0.391237 Eh
Thermal correction to Enthalpy 0.392181 Eh
Thermal correction to Gibbs Free Energy 0.312450 Eh
Sum of electronic and zero-point Energies -1071.407457 Eh
Sum of electronic and thermal Energies -1071.383179 Eh
Sum of electronic and thermal Enthalpies -1071.382235 Eh
Sum of electronic and thermal Free Energies -1071.461966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5182 2.8453 3.9788 6.0253

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0610 -129.9642 -164.8716 -4.2790 3.0398 -4.9480

JOB |

Energies

Energy Value Units
SCF Done: -1071.77441653 Eh

Energy Value Units
HF -1071.7744165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5182 2.8453 3.9788 6.0253

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0610 -129.9642 -164.8716 -4.2790 3.0398 -4.9480

JOB |

Energies

Energy Value Units
SCF Done: -1071.77441653 Eh

Energy Value Units
HF -1071.7744165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5182 2.8453 3.9788 6.0253

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0610 -129.9642 -164.8716 -4.2790 3.0398 -4.9480

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1071.84603445 Eh

Energy Value Units
HF -1071.8460344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4649 2.8419 3.9657 5.9840

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0881 -129.7216 -164.5279 -4.4261 2.8154 -4.8874

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