GENERAL INFO

Title: Bistrifluron_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344361
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H7ClF8N2O2
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: -2133.41385017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2423 0.3458 -0.0684 8.2498

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2311 -187.8339 -170.8050 -5.7505 -0.7079 -1.6639

JOB |

Energies

Energy Value Units
SCF Done: -2133.41385017 Eh
Zero-point correction 0.217837 Eh
Thermal correction to Energy 0.242904 Eh
Thermal correction to Enthalpy 0.243848 Eh
Thermal correction to Gibbs Free Energy 0.157636 Eh
Sum of electronic and zero-point Energies -2133.196013 Eh
Sum of electronic and thermal Energies -2133.170946 Eh
Sum of electronic and thermal Enthalpies -2133.170002 Eh
Sum of electronic and thermal Free Energies -2133.256214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2423 0.3458 -0.0684 8.2498

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2311 -187.8339 -170.8050 -5.7505 -0.7079 -1.6639

JOB |

Energies

Energy Value Units
SCF Done: -2133.41385017 Eh

Energy Value Units
HF -2133.4138502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2423 0.3458 -0.0684 8.2498

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2311 -187.8339 -170.8050 -5.7505 -0.7079 -1.6639

JOB |

Energies

Energy Value Units
SCF Done: -2133.41385017 Eh

Energy Value Units
HF -2133.4138502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2423 0.3458 -0.0684 8.2498

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2311 -187.8339 -170.8050 -5.7505 -0.7079 -1.6639

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2133.53256487 Eh

Energy Value Units
HF -2133.5325649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9815 0.2824 -0.0902 7.9870

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4690 -185.8685 -169.4566 -5.7196 -0.6258 -1.7944

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