GENERAL INFO

Title: trifloxystrobin_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233543
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: -1483.87997258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8807 -5.6798 0.4557 5.7658

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5922 -138.3335 -159.9243 -8.9703 1.1111 -1.3540

JOB |

Energies

Energy Value Units
SCF Done: -1483.87997258 Eh
Zero-point correction 0.362582 Eh
Thermal correction to Energy 0.390178 Eh
Thermal correction to Enthalpy 0.391122 Eh
Thermal correction to Gibbs Free Energy 0.301590 Eh
Sum of electronic and zero-point Energies -1483.517391 Eh
Sum of electronic and thermal Energies -1483.489795 Eh
Sum of electronic and thermal Enthalpies -1483.488851 Eh
Sum of electronic and thermal Free Energies -1483.578383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8807 -5.6798 0.4557 5.7658

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5922 -138.3334 -159.9243 -8.9703 1.1111 -1.3540

JOB |

Energies

Energy Value Units
SCF Done: -1483.87997258 Eh

Energy Value Units
HF -1483.8799726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8807 -5.6798 0.4557 5.7658

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5922 -138.3335 -159.9243 -8.9703 1.1111 -1.3540

JOB |

Energies

Energy Value Units
SCF Done: -1483.87997258 Eh

Energy Value Units
HF -1483.8799726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8807 -5.6798 0.4557 5.7658

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5922 -138.3335 -159.9243 -8.9703 1.1111 -1.3540

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1483.97847572 Eh

Energy Value Units
HF -1483.9784757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9607 -5.5671 0.4761 5.6694

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4828 -138.4215 -159.5540 -8.5258 1.0058 -1.2677

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