GENERAL INFO

Title: Imiprothrin_RS_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452758
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

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Energies

Energy Value Units
SCF Done: -1071.77541289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8222 3.1184 -1.2677 4.3928

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3015 -129.5459 -157.6351 0.0801 11.4656 6.9206

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Energies

Energy Value Units
SCF Done: -1071.77541289 Eh
Zero-point correction 0.366984 Eh
Thermal correction to Energy 0.391127 Eh
Thermal correction to Enthalpy 0.392071 Eh
Thermal correction to Gibbs Free Energy 0.313054 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 -1071.462359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8222 3.1184 -1.2677 4.3928

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3015 -129.5459 -157.6351 0.0801 11.4656 6.9206

JOB |

Energies

Energy Value Units
SCF Done: -1071.77541289 Eh

Energy Value Units
HF -1071.7754129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8222 3.1184 -1.2677 4.3928

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3015 -129.5459 -157.6351 0.0801 11.4656 6.9206

JOB |

Energies

Energy Value Units
SCF Done: -1071.77541289 Eh

Energy Value Units
HF -1071.7754129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8222 3.1184 -1.2677 4.3928

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3015 -129.5459 -157.6351 0.0801 11.4656 6.9206

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1071.84704980 Eh

Energy Value Units
HF -1071.8470498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7686 3.0752 -1.3766 4.3608

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3320 -129.2819 -157.2336 -0.0090 11.3182 7.0113

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