GENERAL INFO

Title: Pymetrozine_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351852
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: -736.857834994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5179 -1.1923 -0.1990 1.9404

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1624 -96.7903 -95.0140 22.8382 -4.3624 -1.4631

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Energies

Energy Value Units
SCF Done: -736.857834994 Eh
Zero-point correction 0.209829 Eh
Thermal correction to Energy 0.223838 Eh
Thermal correction to Enthalpy 0.224783 Eh
Thermal correction to Gibbs Free Energy 0.167080 Eh
Sum of electronic and zero-point Energies -736.648006 Eh
Sum of electronic and thermal Energies -736.633997 Eh
Sum of electronic and thermal Enthalpies -736.633052 Eh
Sum of electronic and thermal Free Energies -736.690755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5179 -1.1923 -0.1990 1.9404

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1624 -96.7903 -95.0140 22.8382 -4.3624 -1.4631

JOB |

Energies

Energy Value Units
SCF Done: -736.857834994 Eh

Energy Value Units
HF -736.857835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5179 -1.1923 -0.1990 1.9404

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1624 -96.7903 -95.0140 22.8383 -4.3624 -1.4631

JOB |

Energies

Energy Value Units
SCF Done: -736.857834994 Eh

Energy Value Units
HF -736.857835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5179 -1.1923 -0.1990 1.9404

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1624 -96.7903 -95.0140 22.8383 -4.3624 -1.4631

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -736.908494898 Eh

Energy Value Units
HF -736.9084949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5551 -1.2335 -0.1853 1.9936

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8817 -96.4964 -94.6568 22.3507 -4.2796 -1.4053

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