GENERAL INFO

Title: Noviflumuron_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344248
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H7Cl2F9N2O3
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: -2806.84202372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4945 -0.2834 -0.5837 8.5193

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8877 -209.8995 -198.1728 -8.2802 -13.5892 -0.1480

JOB |

Energies

Energy Value Units
SCF Done: -2806.84202372 Eh
Zero-point correction 0.232592 Eh
Thermal correction to Energy 0.262111 Eh
Thermal correction to Enthalpy 0.263055 Eh
Thermal correction to Gibbs Free Energy 0.165973 Eh
Sum of electronic and zero-point Energies -2806.609431 Eh
Sum of electronic and thermal Energies -2806.579913 Eh
Sum of electronic and thermal Enthalpies -2806.578969 Eh
Sum of electronic and thermal Free Energies -2806.676050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4945 -0.2834 -0.5837 8.5193

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8877 -209.8995 -198.1728 -8.2802 -13.5892 -0.1480

JOB |

Energies

Energy Value Units
SCF Done: -2806.84202372 Eh

Energy Value Units
HF -2806.8420237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4945 -0.2834 -0.5837 8.5193

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8877 -209.8995 -198.1728 -8.2802 -13.5892 -0.1480

JOB |

Energies

Energy Value Units
SCF Done: -2806.84202372 Eh

Energy Value Units
HF -2806.8420237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4945 -0.2834 -0.5837 8.5193

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8877 -209.8995 -198.1728 -8.2802 -13.5892 -0.1480

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2806.98178524 Eh

Energy Value Units
HF -2806.9817852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2770 -0.3395 -0.5602 8.3028

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2639 -208.2952 -196.7142 -7.8173 -12.7932 -0.4074

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