GENERAL INFO

Title: Imiprothrin_RR_CONF236_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452730
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

JOB |

Energies

Energy Value Units
SCF Done: -1071.74995429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8856 -0.2858 2.7612 3.3558

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3427 -148.4751 -135.2444 -4.4988 -1.1161 -3.0989

JOB |

Energies

Energy Value Units
SCF Done: -1071.74995429 Eh
Zero-point correction 0.367482 Eh
Thermal correction to Energy 0.392295 Eh
Thermal correction to Enthalpy 0.393240 Eh
Thermal correction to Gibbs Free Energy 0.308118 Eh
Sum of electronic and zero-point Energies -1071.382472 Eh
Sum of electronic and thermal Energies -1071.357659 Eh
Sum of electronic and thermal Enthalpies -1071.356715 Eh
Sum of electronic and thermal Free Energies -1071.441836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8856 -0.2858 2.7612 3.3558

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3427 -148.4751 -135.2444 -4.4988 -1.1161 -3.0989

JOB |

Energies

Energy Value Units
SCF Done: -1071.74995429 Eh

Energy Value Units
HF -1071.7499543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8856 -0.2858 2.7612 3.3558

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3427 -148.4751 -135.2444 -4.4988 -1.1161 -3.0989

JOB |

Energies

Energy Value Units
SCF Done: -1071.74995429 Eh

Energy Value Units
HF -1071.7499543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8856 -0.2858 2.7612 3.3558

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3427 -148.4751 -135.2444 -4.4988 -1.1161 -3.0989

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1071.82337637 Eh

Energy Value Units
HF -1071.8233764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8616 -0.3148 2.7378 3.3257

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4648 -148.1128 -135.1737 -4.3020 -1.0695 -3.1159

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