GENERAL INFO

Title: Imidacloprid_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353098
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H10ClN5O2
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: -1233.53958588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7662 6.5290 -0.1445 6.5754

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2819 -105.0140 -102.9837 -23.6735 4.5632 -0.2826

JOB |

Energies

Energy Value Units
SCF Done: -1233.53958588 Eh
Zero-point correction 0.202230 Eh
Thermal correction to Energy 0.216702 Eh
Thermal correction to Enthalpy 0.217646 Eh
Thermal correction to Gibbs Free Energy 0.157941 Eh
Sum of electronic and zero-point Energies -1233.337356 Eh
Sum of electronic and thermal Energies -1233.322884 Eh
Sum of electronic and thermal Enthalpies -1233.321939 Eh
Sum of electronic and thermal Free Energies -1233.381645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7662 6.5290 -0.1445 6.5754

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2819 -105.0140 -102.9837 -23.6735 4.5632 -0.2826

JOB |

Energies

Energy Value Units
SCF Done: -1233.53958588 Eh

Energy Value Units
HF -1233.5395859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7662 6.5290 -0.1445 6.5754

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2819 -105.0140 -102.9837 -23.6735 4.5632 -0.2826

JOB |

Energies

Energy Value Units
SCF Done: -1233.53958588 Eh

Energy Value Units
HF -1233.5395859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7662 6.5290 -0.1445 6.5754

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2819 -105.0140 -102.9837 -23.6735 4.5632 -0.2826

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1233.59916554 Eh

Energy Value Units
HF -1233.5991655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7270 6.4030 -0.1356 6.4455

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8911 -104.6378 -102.5264 -22.9632 4.5698 -0.2867

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