GENERAL INFO

Title: Nitenpyram_CONF27_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353068
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H15ClN4O2
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: -1258.05865087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3007 14.9299 -1.8300 15.3995

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4106 -144.8708 -107.5352 -34.4377 -0.7758 4.2803

JOB |

Energies

Energy Value Units
SCF Done: -1258.05865087 Eh
Zero-point correction 0.262710 Eh
Thermal correction to Energy 0.280374 Eh
Thermal correction to Enthalpy 0.281318 Eh
Thermal correction to Gibbs Free Energy 0.215271 Eh
Sum of electronic and zero-point Energies -1257.795941 Eh
Sum of electronic and thermal Energies -1257.778277 Eh
Sum of electronic and thermal Enthalpies -1257.777333 Eh
Sum of electronic and thermal Free Energies -1257.843380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3007 14.9299 -1.8300 15.3995

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4106 -144.8708 -107.5352 -34.4377 -0.7758 4.2803

JOB |

Energies

Energy Value Units
SCF Done: -1258.05865087 Eh

Energy Value Units
HF -1258.0586509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3007 14.9299 -1.8300 15.3995

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4106 -144.8708 -107.5352 -34.4377 -0.7758 4.2803

JOB |

Energies

Energy Value Units
SCF Done: -1258.05865087 Eh

Energy Value Units
HF -1258.0586509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3007 14.9299 -1.8300 15.3995

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4106 -144.8708 -107.5352 -34.4377 -0.7757 4.2803

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1258.11714174 Eh

Energy Value Units
HF -1258.1171417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2741 14.7382 -1.7992 15.2043

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4032 -143.7586 -107.2029 -33.8121 -0.5545 4.1601

Report data Creative Commons License
This HTML file Creative Commons License