GENERAL INFO

Title: trifloxystrobin_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423700
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H19F3N2O4
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: -1483.87997299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8893 -5.6732 0.4505 5.7601

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5967 -138.3092 -159.9049 -9.0471 1.1248 -1.3454

JOB |

Energies

Energy Value Units
SCF Done: -1483.87997299 Eh
Zero-point correction 0.362527 Eh
Thermal correction to Energy 0.390163 Eh
Thermal correction to Enthalpy 0.391107 Eh
Thermal correction to Gibbs Free Energy 0.299087 Eh
Sum of electronic and zero-point Energies -1483.517446 Eh
Sum of electronic and thermal Energies -1483.489810 Eh
Sum of electronic and thermal Enthalpies -1483.488866 Eh
Sum of electronic and thermal Free Energies -1483.580886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8893 -5.6732 0.4505 5.7601

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5967 -138.3092 -159.9049 -9.0471 1.1248 -1.3454

JOB |

Energies

Energy Value Units
SCF Done: -1483.87997299 Eh

Energy Value Units
HF -1483.879973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8893 -5.6732 0.4505 5.7601

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5967 -138.3092 -159.9049 -9.0471 1.1248 -1.3454

JOB |

Energies

Energy Value Units
SCF Done: -1483.87997299 Eh

Energy Value Units
HF -1483.879973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8893 -5.6732 0.4505 5.7601

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5967 -138.3092 -159.9049 -9.0471 1.1248 -1.3454

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1483.97847538 Eh

Energy Value Units
HF -1483.9784754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9691 -5.5600 0.4708 5.6635

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4872 -138.3973 -159.5351 -8.6026 1.0201 -1.2599

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