GENERAL INFO

Title: Nitenpyram_CONF16_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353079
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: -1258.02814069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4706 6.2170 -1.4886 6.4100

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4194 -119.5513 -110.6807 23.7794 -5.2652 2.6485

JOB |

Energies

Energy Value Units
SCF Done: -1258.02814069 Eh
Zero-point correction 0.262570 Eh
Thermal correction to Energy 0.280386 Eh
Thermal correction to Enthalpy 0.281330 Eh
Thermal correction to Gibbs Free Energy 0.214531 Eh
Sum of electronic and zero-point Energies -1257.765571 Eh
Sum of electronic and thermal Energies -1257.747755 Eh
Sum of electronic and thermal Enthalpies -1257.746811 Eh
Sum of electronic and thermal Free Energies -1257.813610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4706 6.2170 -1.4886 6.4100

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4194 -119.5513 -110.6807 23.7794 -5.2652 2.6485

JOB |

Energies

Energy Value Units
SCF Done: -1258.02814069 Eh

Energy Value Units
HF -1258.0281407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4706 6.2170 -1.4886 6.4100

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4194 -119.5513 -110.6807 23.7794 -5.2652 2.6485

JOB |

Energies

Energy Value Units
SCF Done: -1258.02814069 Eh

Energy Value Units
HF -1258.0281407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4706 6.2170 -1.4886 6.4100

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4194 -119.5513 -110.6807 23.7794 -5.2652 2.6485

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1258.08867555 Eh

Energy Value Units
HF -1258.0886756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4599 6.0690 -1.4743 6.2624

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6168 -119.0084 -110.3249 22.8712 -5.2225 2.6082

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