GENERAL INFO

Title: Nitenpyram_CONF53_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353077
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: -1258.02742317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3018 4.2538 1.2116 5.5195

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6704 -111.3359 -111.1909 10.5547 13.2762 -4.4132

JOB |

Energies

Energy Value Units
SCF Done: -1258.02742317 Eh
Zero-point correction 0.262168 Eh
Thermal correction to Energy 0.280154 Eh
Thermal correction to Enthalpy 0.281098 Eh
Thermal correction to Gibbs Free Energy 0.213314 Eh
Sum of electronic and zero-point Energies -1257.765255 Eh
Sum of electronic and thermal Energies -1257.747269 Eh
Sum of electronic and thermal Enthalpies -1257.746325 Eh
Sum of electronic and thermal Free Energies -1257.814109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3018 4.2538 1.2116 5.5195

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6704 -111.3359 -111.1909 10.5547 13.2762 -4.4132

JOB |

Energies

Energy Value Units
SCF Done: -1258.02742317 Eh

Energy Value Units
HF -1258.0274232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3018 4.2538 1.2116 5.5195

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6704 -111.3359 -111.1909 10.5547 13.2762 -4.4132

JOB |

Energies

Energy Value Units
SCF Done: -1258.02742317 Eh

Energy Value Units
HF -1258.0274232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3018 4.2538 1.2116 5.5195

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6704 -111.3359 -111.1909 10.5547 13.2762 -4.4132

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1258.08813598 Eh

Energy Value Units
HF -1258.088136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1993 4.1329 1.2006 5.3626

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1493 -111.0369 -110.8440 10.5075 12.6634 -4.2203

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