GENERAL INFO

Title: Bistrifluron_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344362
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: -2133.41384925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2412 0.3311 0.1243 8.2488

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2444 -187.9219 -170.7076 5.8562 -0.3003 -1.1441

JOB |

Energies

Energy Value Units
SCF Done: -2133.41384925 Eh
Zero-point correction 0.217832 Eh
Thermal correction to Energy 0.242902 Eh
Thermal correction to Enthalpy 0.243846 Eh
Thermal correction to Gibbs Free Energy 0.157568 Eh
Sum of electronic and zero-point Energies -2133.196017 Eh
Sum of electronic and thermal Energies -2133.170947 Eh
Sum of electronic and thermal Enthalpies -2133.170003 Eh
Sum of electronic and thermal Free Energies -2133.256282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2412 0.3311 0.1243 8.2488

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2444 -187.9219 -170.7076 5.8563 -0.3003 -1.1441

JOB |

Energies

Energy Value Units
SCF Done: -2133.41384925 Eh

Energy Value Units
HF -2133.4138493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2412 0.3311 0.1243 8.2488

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2444 -187.9219 -170.7076 5.8562 -0.3003 -1.1441

JOB |

Energies

Energy Value Units
SCF Done: -2133.41384925 Eh

Energy Value Units
HF -2133.4138492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2412 0.3311 0.1243 8.2488

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2444 -187.9219 -170.7076 5.8562 -0.3003 -1.1441

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2133.53256385 Eh

Energy Value Units
HF -2133.5325638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9800 0.2675 0.1011 7.9851

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4828 -185.9597 -169.3567 5.8239 -0.3789 -1.2684

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