GENERAL INFO

Title: Nitenpyram_CONF18_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353078
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

JOB |

Energies

Energy Value Units
SCF Done: -1258.02814070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4711 6.2174 -1.4880 6.4104

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4244 -119.5485 -110.6811 -23.7772 5.2668 2.6486

JOB |

Energies

Energy Value Units
SCF Done: -1258.02814070 Eh
Zero-point correction 0.262570 Eh
Thermal correction to Energy 0.280384 Eh
Thermal correction to Enthalpy 0.281328 Eh
Thermal correction to Gibbs Free Energy 0.214542 Eh
Sum of electronic and zero-point Energies -1257.765571 Eh
Sum of electronic and thermal Energies -1257.747757 Eh
Sum of electronic and thermal Enthalpies -1257.746813 Eh
Sum of electronic and thermal Free Energies -1257.813598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4711 6.2174 -1.4880 6.4104

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4244 -119.5485 -110.6811 -23.7772 5.2668 2.6486

JOB |

Energies

Energy Value Units
SCF Done: -1258.02814070 Eh

Energy Value Units
HF -1258.0281407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4711 6.2174 -1.4880 6.4104

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4244 -119.5485 -110.6811 -23.7772 5.2668 2.6486

JOB |

Energies

Energy Value Units
SCF Done: -1258.02814070 Eh

Energy Value Units
HF -1258.0281407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4711 6.2174 -1.4880 6.4104

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4244 -119.5485 -110.6811 -23.7772 5.2668 2.6486

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1258.08867374 Eh

Energy Value Units
HF -1258.0886737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4604 6.0694 -1.4738 6.2627

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6218 -119.0056 -110.3253 -22.8690 5.2240 2.6084

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