GENERAL INFO

Title: Imiprothrin_RS_CONF28_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452751
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -1071.77829746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7813 2.3148 -4.0590 6.6854

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8783 -141.4135 -149.6660 12.4771 -1.5950 -4.0659

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Energies

Energy Value Units
SCF Done: -1071.77829746 Eh
Zero-point correction 0.366777 Eh
Thermal correction to Energy 0.391336 Eh
Thermal correction to Enthalpy 0.392281 Eh
Thermal correction to Gibbs Free Energy 0.310347 Eh
Sum of electronic and zero-point Energies -1071.411521 Eh
Sum of electronic and thermal Energies -1071.386961 Eh
Sum of electronic and thermal Enthalpies -1071.386017 Eh
Sum of electronic and thermal Free Energies -1071.467950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7813 2.3148 -4.0590 6.6854

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8783 -141.4136 -149.6660 12.4771 -1.5950 -4.0659

JOB |

Energies

Energy Value Units
SCF Done: -1071.77829746 Eh

Energy Value Units
HF -1071.7782975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7813 2.3148 -4.0590 6.6854

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8783 -141.4135 -149.6660 12.4771 -1.5950 -4.0659

JOB |

Energies

Energy Value Units
SCF Done: -1071.77829746 Eh

Energy Value Units
HF -1071.7782975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7813 2.3148 -4.0590 6.6854

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8783 -141.4135 -149.6660 12.4771 -1.5950 -4.0659

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1071.85014027 Eh

Energy Value Units
HF -1071.8501403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7405 2.3501 -4.0214 6.6458

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8828 -141.1040 -149.4459 12.4444 -1.7591 -4.0736

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