GENERAL INFO

Title: diflufenzopyr_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/357658
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H12F2N4O3
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1223.60588909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4883 -4.3766 -1.3978 8.7854

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9679 -132.7935 -147.4896 3.9409 -5.4262 -0.9358

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Energies

Energy Value Units
SCF Done: -1223.60588909 Eh
Zero-point correction 0.259270 Eh
Thermal correction to Energy 0.280507 Eh
Thermal correction to Enthalpy 0.281451 Eh
Thermal correction to Gibbs Free Energy 0.206603 Eh
Sum of electronic and zero-point Energies -1223.346619 Eh
Sum of electronic and thermal Energies -1223.325382 Eh
Sum of electronic and thermal Enthalpies -1223.324438 Eh
Sum of electronic and thermal Free Energies -1223.399286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4883 -4.3766 -1.3978 8.7854

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9679 -132.7935 -147.4896 3.9409 -5.4262 -0.9358

JOB |

Energies

Energy Value Units
SCF Done: -1223.60588909 Eh

Energy Value Units
HF -1223.6058891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4883 -4.3766 -1.3978 8.7854

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9679 -132.7935 -147.4896 3.9409 -5.4262 -0.9358

JOB |

Energies

Energy Value Units
SCF Done: -1223.60588909 Eh

Energy Value Units
HF -1223.6058891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4883 -4.3766 -1.3978 8.7854

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9679 -132.7935 -147.4896 3.9409 -5.4262 -0.9358

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1223.68783625 Eh

Energy Value Units
HF -1223.6878363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3657 -4.3677 -1.4818 8.6906

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9943 -132.1284 -146.9051 4.1463 -5.4532 -0.7817

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