GENERAL INFO

Title: Imiprothrin_RS_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452759
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: -1071.77541275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8214 3.1179 -1.2663 4.3915

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2946 -129.5489 -157.6330 0.0770 11.4683 6.9275

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Energies

Energy Value Units
SCF Done: -1071.77541275 Eh
Zero-point correction 0.366981 Eh
Thermal correction to Energy 0.391125 Eh
Thermal correction to Enthalpy 0.392070 Eh
Thermal correction to Gibbs Free Energy 0.313040 Eh
Sum of electronic and zero-point Energies -1071.408432 Eh
Sum of electronic and thermal Energies -1071.384287 Eh
Sum of electronic and thermal Enthalpies -1071.383343 Eh
Sum of electronic and thermal Free Energies -1071.462373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8214 3.1179 -1.2663 4.3915

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2946 -129.5489 -157.6330 0.0770 11.4683 6.9275

JOB |

Energies

Energy Value Units
SCF Done: -1071.77541275 Eh

Energy Value Units
HF -1071.7754128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8214 3.1179 -1.2663 4.3915

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2946 -129.5489 -157.6330 0.0770 11.4683 6.9275

JOB |

Energies

Energy Value Units
SCF Done: -1071.77541275 Eh

Energy Value Units
HF -1071.7754128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8214 3.1179 -1.2663 4.3915

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2946 -129.5489 -157.6330 0.0770 11.4683 6.9275

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1071.84704954 Eh

Energy Value Units
HF -1071.8470495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7678 3.0748 -1.3752 4.3596

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3251 -129.2849 -157.2315 -0.0122 11.3210 7.0181

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