GENERAL INFO

Title: Imiprothrin_RR_CONF260_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452731
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: -1071.75012431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5925 -0.3851 2.8703 3.3050

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8598 -148.8271 -136.0185 -5.7192 1.3639 0.9020

JOB |

Energies

Energy Value Units
SCF Done: -1071.75012431 Eh
Zero-point correction 0.367542 Eh
Thermal correction to Energy 0.392322 Eh
Thermal correction to Enthalpy 0.393266 Eh
Thermal correction to Gibbs Free Energy 0.308329 Eh
Sum of electronic and zero-point Energies -1071.382582 Eh
Sum of electronic and thermal Energies -1071.357803 Eh
Sum of electronic and thermal Enthalpies -1071.356858 Eh
Sum of electronic and thermal Free Energies -1071.441796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5925 -0.3851 2.8703 3.3050

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8598 -148.8271 -136.0185 -5.7192 1.3639 0.9020

JOB |

Energies

Energy Value Units
SCF Done: -1071.75012431 Eh

Energy Value Units
HF -1071.7501243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5925 -0.3851 2.8703 3.3050

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8598 -148.8271 -136.0185 -5.7192 1.3639 0.9020

JOB |

Energies

Energy Value Units
SCF Done: -1071.75012431 Eh

Energy Value Units
HF -1071.7501243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5925 -0.3851 2.8703 3.3050

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8598 -148.8271 -136.0185 -5.7192 1.3639 0.9020

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1071.82350050 Eh

Energy Value Units
HF -1071.8235005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5543 -0.3489 2.8765 3.2881

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1624 -148.5031 -135.8290 -5.4630 1.4530 0.9323

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