GENERAL INFO

Title: picoxystrobin_CONF27_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423876
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H16F3NO4
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: -1351.15826738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1092 -3.5885 1.4177 3.8600

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9491 -137.0249 -132.9359 20.4687 -13.2316 -6.6296

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Energies

Energy Value Units
SCF Done: -1351.15826738 Eh
Zero-point correction 0.313932 Eh
Thermal correction to Energy 0.337039 Eh
Thermal correction to Enthalpy 0.337983 Eh
Thermal correction to Gibbs Free Energy 0.259977 Eh
Sum of electronic and zero-point Energies -1350.844335 Eh
Sum of electronic and thermal Energies -1350.821229 Eh
Sum of electronic and thermal Enthalpies -1350.820285 Eh
Sum of electronic and thermal Free Energies -1350.898290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1092 -3.5885 1.4177 3.8600

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9490 -137.0248 -132.9359 20.4687 -13.2316 -6.6296

JOB |

Energies

Energy Value Units
SCF Done: -1351.15826738 Eh

Energy Value Units
HF -1351.1582674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1092 -3.5885 1.4177 3.8600

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9490 -137.0248 -132.9359 20.4687 -13.2316 -6.6296

JOB |

Energies

Energy Value Units
SCF Done: -1351.15826738 Eh

Energy Value Units
HF -1351.1582674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1092 -3.5885 1.4177 3.8600

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9490 -137.0248 -132.9359 20.4687 -13.2316 -6.6296

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1351.24999965 Eh

Energy Value Units
HF -1351.2499996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1368 -3.3597 1.3655 3.6292

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4417 -137.2240 -132.6855 20.3892 -13.0840 -6.3201

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