GENERAL INFO

Title: Nitenpyram_CONF15_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353080
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: -1258.02814068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4707 6.2183 -1.4877 6.4111

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4152 -119.5568 -110.6770 23.7819 -5.2653 2.6446

JOB |

Energies

Energy Value Units
SCF Done: -1258.02814068 Eh
Zero-point correction 0.262569 Eh
Thermal correction to Energy 0.280382 Eh
Thermal correction to Enthalpy 0.281326 Eh
Thermal correction to Gibbs Free Energy 0.214546 Eh
Sum of electronic and zero-point Energies -1257.765572 Eh
Sum of electronic and thermal Energies -1257.747758 Eh
Sum of electronic and thermal Enthalpies -1257.746814 Eh
Sum of electronic and thermal Free Energies -1257.813595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4707 6.2183 -1.4877 6.4111

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4152 -119.5568 -110.6770 23.7819 -5.2653 2.6446

JOB |

Energies

Energy Value Units
SCF Done: -1258.02814068 Eh

Energy Value Units
HF -1258.0281407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4707 6.2183 -1.4877 6.4111

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4152 -119.5567 -110.6770 23.7819 -5.2653 2.6445

JOB |

Energies

Energy Value Units
SCF Done: -1258.02814068 Eh

Energy Value Units
HF -1258.0281407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4707 6.2183 -1.4877 6.4111

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4152 -119.5567 -110.6770 23.7819 -5.2653 2.6445

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1258.08867471 Eh

Energy Value Units
HF -1258.0886747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4600 6.0702 -1.4734 6.2634

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6124 -119.0136 -110.3215 22.8736 -5.2226 2.6045

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