GENERAL INFO

Title: Acetamiprid_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353182
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H11ClN4
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1067.10851072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6430 9.4821 4.3185 10.4390

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1108 -103.2827 -90.0456 36.5715 9.5908 -4.8213

JOB |

Energies

Energy Value Units
SCF Done: -1067.10851072 Eh
Zero-point correction 0.201111 Eh
Thermal correction to Energy 0.215665 Eh
Thermal correction to Enthalpy 0.216609 Eh
Thermal correction to Gibbs Free Energy 0.157131 Eh
Sum of electronic and zero-point Energies -1066.907399 Eh
Sum of electronic and thermal Energies -1066.892846 Eh
Sum of electronic and thermal Enthalpies -1066.891902 Eh
Sum of electronic and thermal Free Energies -1066.951380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6430 9.4821 4.3185 10.4390

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1108 -103.2827 -90.0456 36.5715 9.5908 -4.8213

JOB |

Energies

Energy Value Units
SCF Done: -1067.10851072 Eh

Energy Value Units
HF -1067.1085107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6430 9.4821 4.3185 10.4390

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1108 -103.2827 -90.0456 36.5715 9.5908 -4.8213

JOB |

Energies

Energy Value Units
SCF Done: -1067.10851072 Eh

Energy Value Units
HF -1067.1085107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6430 9.4821 4.3185 10.4390

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1108 -103.2827 -90.0456 36.5715 9.5908 -4.8213

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1067.15524508 Eh

Energy Value Units
HF -1067.1552451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7673 9.4867 4.2138 10.4088

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6060 -103.0754 -89.8093 36.4816 9.5227 -4.7316

Report data Creative Commons License
This HTML file Creative Commons License