GENERAL INFO

Title: Fluacrypyrim_CONF128_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345427
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: -1560.44914247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0316 -0.2401 2.1768 7.3648

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.6137 -151.7459 -166.7900 6.7035 0.0453 12.2930

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Energies

Energy Value Units
SCF Done: -1560.44914247 Eh
Zero-point correction 0.390654 Eh
Thermal correction to Energy 0.419758 Eh
Thermal correction to Enthalpy 0.420702 Eh
Thermal correction to Gibbs Free Energy 0.329666 Eh
Sum of electronic and zero-point Energies -1560.058488 Eh
Sum of electronic and thermal Energies -1560.029384 Eh
Sum of electronic and thermal Enthalpies -1560.028440 Eh
Sum of electronic and thermal Free Energies -1560.119476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0316 -0.2401 2.1768 7.3648

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.6138 -151.7459 -166.7900 6.7035 0.0453 12.2930

JOB |

Energies

Energy Value Units
SCF Done: -1560.44914247 Eh

Energy Value Units
HF -1560.4491425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0316 -0.2401 2.1768 7.3648

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.6137 -151.7459 -166.7900 6.7035 0.0453 12.2930

JOB |

Energies

Energy Value Units
SCF Done: -1560.44914247 Eh

Energy Value Units
HF -1560.4491425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0316 -0.2401 2.1768 7.3648

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.6137 -151.7459 -166.7900 6.7035 0.0453 12.2930

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1560.55561172 Eh

Energy Value Units
HF -1560.5556117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9214 -0.3582 2.2132 7.2755

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.3235 -151.4139 -166.5547 6.3340 0.1165 12.0751

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