GENERAL INFO

Title: Imiprothrin_RR_CONF285_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452733
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: -1071.74964597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1773 2.2217 2.2430 3.8350

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5109 -145.1510 -138.3857 -1.6431 2.9104 4.7846

JOB |

Energies

Energy Value Units
SCF Done: -1071.74964597 Eh
Zero-point correction 0.367265 Eh
Thermal correction to Energy 0.392087 Eh
Thermal correction to Enthalpy 0.393032 Eh
Thermal correction to Gibbs Free Energy 0.307757 Eh
Sum of electronic and zero-point Energies -1071.382381 Eh
Sum of electronic and thermal Energies -1071.357559 Eh
Sum of electronic and thermal Enthalpies -1071.356614 Eh
Sum of electronic and thermal Free Energies -1071.441889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1773 2.2217 2.2430 3.8350

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5109 -145.1510 -138.3857 -1.6431 2.9104 4.7847

JOB |

Energies

Energy Value Units
SCF Done: -1071.74964597 Eh

Energy Value Units
HF -1071.749646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1773 2.2217 2.2430 3.8350

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5109 -145.1510 -138.3857 -1.6431 2.9104 4.7847

JOB |

Energies

Energy Value Units
SCF Done: -1071.74964597 Eh

Energy Value Units
HF -1071.749646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1773 2.2217 2.2430 3.8350

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5109 -145.1510 -138.3857 -1.6431 2.9104 4.7847

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1071.82285701 Eh

Energy Value Units
HF -1071.822857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1359 2.2327 2.2093 3.7984

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6427 -144.9153 -138.1680 -1.7471 2.9103 4.6946

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