GENERAL INFO

Title: Imiprothrin_RS_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452755
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: -1071.77541273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8214 3.1177 -1.2665 4.3914

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2940 -129.5474 -157.6335 0.0758 11.4679 6.9298

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Energies

Energy Value Units
SCF Done: -1071.77541273 Eh
Zero-point correction 0.366983 Eh
Thermal correction to Energy 0.391126 Eh
Thermal correction to Enthalpy 0.392071 Eh
Thermal correction to Gibbs Free Energy 0.313045 Eh
Sum of electronic and zero-point Energies -1071.408429 Eh
Sum of electronic and thermal Energies -1071.384286 Eh
Sum of electronic and thermal Enthalpies -1071.383342 Eh
Sum of electronic and thermal Free Energies -1071.462368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8214 3.1177 -1.2665 4.3914

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2940 -129.5474 -157.6335 0.0758 11.4679 6.9298

JOB |

Energies

Energy Value Units
SCF Done: -1071.77541273 Eh

Energy Value Units
HF -1071.7754127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8214 3.1177 -1.2665 4.3914

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2940 -129.5474 -157.6335 0.0758 11.4679 6.9298

JOB |

Energies

Energy Value Units
SCF Done: -1071.77541273 Eh

Energy Value Units
HF -1071.7754127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8214 3.1177 -1.2665 4.3914

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2940 -129.5474 -157.6335 0.0758 11.4679 6.9298

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1071.84704949 Eh

Energy Value Units
HF -1071.8470495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7678 3.0746 -1.3754 4.3595

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3245 -129.2835 -157.2320 -0.0133 11.3206 7.0204

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