GENERAL INFO

Title: Pymetrozine_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351851
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H11N5O
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: -736.858463045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9825 6.5237 0.6717 7.2045

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8645 -90.0602 -95.1599 -3.0815 -0.6217 1.8008

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Energies

Energy Value Units
SCF Done: -736.858463045 Eh
Zero-point correction 0.209813 Eh
Thermal correction to Energy 0.223829 Eh
Thermal correction to Enthalpy 0.224773 Eh
Thermal correction to Gibbs Free Energy 0.166818 Eh
Sum of electronic and zero-point Energies -736.648650 Eh
Sum of electronic and thermal Energies -736.634634 Eh
Sum of electronic and thermal Enthalpies -736.633690 Eh
Sum of electronic and thermal Free Energies -736.691645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9825 6.5237 0.6717 7.2045

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8645 -90.0602 -95.1599 -3.0815 -0.6217 1.8008

JOB |

Energies

Energy Value Units
SCF Done: -736.858463045 Eh

Energy Value Units
HF -736.858463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9825 6.5237 0.6717 7.2045

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8645 -90.0602 -95.1599 -3.0815 -0.6217 1.8008

JOB |

Energies

Energy Value Units
SCF Done: -736.858463045 Eh

Energy Value Units
HF -736.858463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9825 6.5237 0.6717 7.2045

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8645 -90.0602 -95.1599 -3.0815 -0.6217 1.8008

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -736.909132734 Eh

Energy Value Units
HF -736.9091327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9735 6.4227 0.6613 7.1085

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1366 -89.9484 -94.7961 -2.8872 -0.5724 1.7353

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