GENERAL INFO

Title: Noviflumuron_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344252
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: -2806.84288558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8803 -0.0617 1.0679 7.9525

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7385 -211.0097 -198.0481 4.1459 -7.5354 -1.1687

JOB |

Energies

Energy Value Units
SCF Done: -2806.84288557 Eh
Zero-point correction 0.232663 Eh
Thermal correction to Energy 0.262139 Eh
Thermal correction to Enthalpy 0.263084 Eh
Thermal correction to Gibbs Free Energy 0.166574 Eh
Sum of electronic and zero-point Energies -2806.610223 Eh
Sum of electronic and thermal Energies -2806.580746 Eh
Sum of electronic and thermal Enthalpies -2806.579802 Eh
Sum of electronic and thermal Free Energies -2806.676311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8803 -0.0617 1.0679 7.9525

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7385 -211.0097 -198.0481 4.1459 -7.5354 -1.1687

JOB |

Energies

Energy Value Units
SCF Done: -2806.84288558 Eh

Energy Value Units
HF -2806.8428856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8803 -0.0617 1.0679 7.9525

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7385 -211.0097 -198.0481 4.1459 -7.5354 -1.1687

JOB |

Energies

Energy Value Units
SCF Done: -2806.84288557 Eh

Energy Value Units
HF -2806.8428856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8803 -0.0617 1.0679 7.9525

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7385 -211.0097 -198.0481 4.1459 -7.5354 -1.1687

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2806.98250988 Eh

Energy Value Units
HF -2806.9825099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6999 -0.1422 0.9691 7.7620

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6164 -209.4271 -196.5810 3.8751 -7.1890 -1.3559

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