GENERAL INFO

Title: Imidacloprid_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353097
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: -1233.53713871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8718 9.9433 0.0402 9.9815

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4728 -108.0916 -103.2299 -11.4145 5.9965 -0.8682

JOB |

Energies

Energy Value Units
SCF Done: -1233.53713871 Eh
Zero-point correction 0.202091 Eh
Thermal correction to Energy 0.216600 Eh
Thermal correction to Enthalpy 0.217544 Eh
Thermal correction to Gibbs Free Energy 0.157582 Eh
Sum of electronic and zero-point Energies -1233.335048 Eh
Sum of electronic and thermal Energies -1233.320539 Eh
Sum of electronic and thermal Enthalpies -1233.319595 Eh
Sum of electronic and thermal Free Energies -1233.379557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8718 9.9433 0.0402 9.9815

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4728 -108.0916 -103.2299 -11.4145 5.9965 -0.8682

JOB |

Energies

Energy Value Units
SCF Done: -1233.53713871 Eh

Energy Value Units
HF -1233.5371387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8718 9.9433 0.0402 9.9815

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4728 -108.0916 -103.2299 -11.4145 5.9965 -0.8682

JOB |

Energies

Energy Value Units
SCF Done: -1233.53713871 Eh

Energy Value Units
HF -1233.5371387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8718 9.9433 0.0402 9.9815

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4728 -108.0916 -103.2299 -11.4145 5.9965 -0.8682

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1233.59686636 Eh

Energy Value Units
HF -1233.5968664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8397 9.6551 0.0370 9.6916

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6477 -107.5121 -102.7483 -11.3274 5.9795 -0.7870

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