GENERAL INFO

Title: Nitenpyram_CONF25_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353072
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1258.05767553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7879 7.3549 1.1470 9.4292

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.3096 -113.5172 -107.6252 -23.4798 -14.6972 -5.5631

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Energies

Energy Value Units
SCF Done: -1258.05767553 Eh
Zero-point correction 0.262231 Eh
Thermal correction to Energy 0.280086 Eh
Thermal correction to Enthalpy 0.281030 Eh
Thermal correction to Gibbs Free Energy 0.212421 Eh
Sum of electronic and zero-point Energies -1257.795445 Eh
Sum of electronic and thermal Energies -1257.777589 Eh
Sum of electronic and thermal Enthalpies -1257.776645 Eh
Sum of electronic and thermal Free Energies -1257.845255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7879 7.3549 1.1470 9.4292

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.3097 -113.5172 -107.6252 -23.4798 -14.6973 -5.5631

JOB |

Energies

Energy Value Units
SCF Done: -1258.05767553 Eh

Energy Value Units
HF -1258.0576755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7879 7.3549 1.1470 9.4292

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.3097 -113.5172 -107.6252 -23.4798 -14.6972 -5.5631

JOB |

Energies

Energy Value Units
SCF Done: -1258.05767553 Eh

Energy Value Units
HF -1258.0576755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7879 7.3549 1.1470 9.4292

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.3097 -113.5172 -107.6252 -23.4798 -14.6972 -5.5631

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1258.11644707 Eh

Energy Value Units
HF -1258.1164471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6824 7.2329 1.1311 9.2674

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.9970 -113.0544 -107.3487 -23.1974 -14.1489 -5.4153

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