GENERAL INFO

Title: Fluacrypyrim_CONF38_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345424
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H21F3N2O5
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: -1560.44932653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6261 2.7582 -0.8813 7.2311

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.4944 -171.9398 -153.9416 6.3936 -10.1944 4.6281

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Energies

Energy Value Units
SCF Done: -1560.44932653 Eh
Zero-point correction 0.390537 Eh
Thermal correction to Energy 0.419665 Eh
Thermal correction to Enthalpy 0.420609 Eh
Thermal correction to Gibbs Free Energy 0.329026 Eh
Sum of electronic and zero-point Energies -1560.058790 Eh
Sum of electronic and thermal Energies -1560.029661 Eh
Sum of electronic and thermal Enthalpies -1560.028717 Eh
Sum of electronic and thermal Free Energies -1560.120301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6261 2.7582 -0.8813 7.2311

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.4944 -171.9398 -153.9416 6.3936 -10.1944 4.6281

JOB |

Energies

Energy Value Units
SCF Done: -1560.44932653 Eh

Energy Value Units
HF -1560.4493265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6261 2.7582 -0.8813 7.2311

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.4944 -171.9398 -153.9416 6.3936 -10.1944 4.6281

JOB |

Energies

Energy Value Units
SCF Done: -1560.44932653 Eh

Energy Value Units
HF -1560.4493265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6261 2.7582 -0.8813 7.2311

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.4944 -171.9398 -153.9416 6.3936 -10.1944 4.6281

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1560.55597849 Eh

Energy Value Units
HF -1560.5559785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4947 2.8518 -0.8698 7.1464

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1880 -171.7924 -153.7282 5.9001 -10.0000 4.7857

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