GENERAL INFO

Title: epyrifenacil_CONF27_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365417
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H16ClF4N3O6
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: -2285.68397050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1617 -2.8919 7.3224 8.4840

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4908 -211.4316 -211.2518 10.8412 1.6906 -19.8889

JOB |

Energies

Energy Value Units
SCF Done: -2285.68397050 Eh
Zero-point correction 0.356933 Eh
Thermal correction to Energy 0.387518 Eh
Thermal correction to Enthalpy 0.388462 Eh
Thermal correction to Gibbs Free Energy 0.293124 Eh
Sum of electronic and zero-point Energies -2285.327038 Eh
Sum of electronic and thermal Energies -2285.296452 Eh
Sum of electronic and thermal Enthalpies -2285.295508 Eh
Sum of electronic and thermal Free Energies -2285.390846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1617 -2.8919 7.3224 8.4840

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4908 -211.4316 -211.2518 10.8412 1.6906 -19.8889

JOB |

Energies

Energy Value Units
SCF Done: -2285.68397050 Eh

Energy Value Units
HF -2285.6839705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1617 -2.8919 7.3224 8.4840

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4908 -211.4316 -211.2518 10.8412 1.6906 -19.8889

JOB |

Energies

Energy Value Units
SCF Done: -2285.68397050 Eh

Energy Value Units
HF -2285.6839705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1617 -2.8919 7.3224 8.4840

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4908 -211.4316 -211.2518 10.8412 1.6906 -19.8889

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2285.81480935 Eh

Energy Value Units
HF -2285.8148094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2230 -2.6997 7.2530 8.3835

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.8025 -210.9491 -210.7425 10.6374 1.9745 -19.7654

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