GENERAL INFO

Title: Acetamiprid_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353180
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: -1067.10851011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5796 -9.5526 -4.3395 10.5081

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6373 -103.5099 -89.9824 36.5404 9.5130 -4.8593

JOB |

Energies

Energy Value Units
SCF Done: -1067.10851011 Eh
Zero-point correction 0.201119 Eh
Thermal correction to Energy 0.215669 Eh
Thermal correction to Enthalpy 0.216613 Eh
Thermal correction to Gibbs Free Energy 0.157319 Eh
Sum of electronic and zero-point Energies -1066.907391 Eh
Sum of electronic and thermal Energies -1066.892841 Eh
Sum of electronic and thermal Enthalpies -1066.891897 Eh
Sum of electronic and thermal Free Energies -1066.951191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5796 -9.5526 -4.3395 10.5081

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6373 -103.5099 -89.9824 36.5404 9.5130 -4.8593

JOB |

Energies

Energy Value Units
SCF Done: -1067.10851011 Eh

Energy Value Units
HF -1067.1085101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5797 -9.5526 -4.3395 10.5081

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6373 -103.5099 -89.9824 36.5404 9.5130 -4.8593

JOB |

Energies

Energy Value Units
SCF Done: -1067.10851011 Eh

Energy Value Units
HF -1067.1085101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5797 -9.5526 -4.3395 10.5081

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6373 -103.5099 -89.9824 36.5404 9.5130 -4.8593

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1067.15524237 Eh

Energy Value Units
HF -1067.1552424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7039 -9.5567 -4.2345 10.4765

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1336 -103.3006 -89.7482 36.4536 9.4473 -4.7695

Report data Creative Commons License
This HTML file Creative Commons License