GENERAL INFO

Title: Bistrifluron_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344360
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -2133.43402701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5244 0.9386 0.0218 9.5706

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5313 -193.8025 -171.5197 -8.9692 -1.0185 0.1215

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Energies

Energy Value Units
SCF Done: -2133.43402701 Eh
Zero-point correction 0.216862 Eh
Thermal correction to Energy 0.241880 Eh
Thermal correction to Enthalpy 0.242824 Eh
Thermal correction to Gibbs Free Energy 0.158180 Eh
Sum of electronic and zero-point Energies -2133.217165 Eh
Sum of electronic and thermal Energies -2133.192147 Eh
Sum of electronic and thermal Enthalpies -2133.191203 Eh
Sum of electronic and thermal Free Energies -2133.275847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5244 0.9386 0.0218 9.5706

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5313 -193.8025 -171.5197 -8.9692 -1.0185 0.1215

JOB |

Energies

Energy Value Units
SCF Done: -2133.43402701 Eh

Energy Value Units
HF -2133.434027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5244 0.9386 0.0218 9.5706

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5313 -193.8025 -171.5197 -8.9692 -1.0185 0.1215

JOB |

Energies

Energy Value Units
SCF Done: -2133.43402701 Eh

Energy Value Units
HF -2133.434027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5244 0.9386 0.0218 9.5706

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5313 -193.8025 -171.5197 -8.9692 -1.0185 0.1215

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2133.55080533 Eh

Energy Value Units
HF -2133.5508053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2939 0.8694 0.0387 9.3346

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8963 -191.9732 -170.0843 -8.9278 -1.0126 0.2815

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