GENERAL INFO

Title: fluquinconazole_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432302
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H8Cl2FN5O
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

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Energies

Energy Value Units
SCF Done: -1984.12592192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1705 1.8121 0.0097 2.1573

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8753 -174.6627 -150.0302 -11.6885 -7.0182 -6.1512

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Energies

Energy Value Units
SCF Done: -1984.12592192 Eh
Zero-point correction 0.220219 Eh
Thermal correction to Energy 0.239749 Eh
Thermal correction to Enthalpy 0.240693 Eh
Thermal correction to Gibbs Free Energy 0.168654 Eh
Sum of electronic and zero-point Energies -1983.905703 Eh
Sum of electronic and thermal Energies -1983.886173 Eh
Sum of electronic and thermal Enthalpies -1983.885229 Eh
Sum of electronic and thermal Free Energies -1983.957268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1705 1.8121 0.0097 2.1573

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8753 -174.6627 -150.0302 -11.6885 -7.0182 -6.1512

JOB |

Energies

Energy Value Units
SCF Done: -1984.12592192 Eh

Energy Value Units
HF -1984.1259219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1705 1.8121 0.0097 2.1573

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8753 -174.6627 -150.0302 -11.6885 -7.0182 -6.1512

JOB |

Energies

Energy Value Units
SCF Done: -1984.12592192 Eh

Energy Value Units
HF -1984.1259219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1705 1.8121 0.0097 2.1573

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8753 -174.6627 -150.0302 -11.6885 -7.0182 -6.1512

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1984.21100256 Eh

Energy Value Units
HF -1984.2110026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2298 1.7738 0.0222 2.1585

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9447 -173.7171 -149.5561 -11.1463 -6.7744 -5.9724

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