GENERAL INFO

Title: trifloxystrobin_CONF16_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423704
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: -1483.87994728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9639 -5.7284 0.4679 5.8278

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7278 -138.5121 -159.9387 -8.7706 1.1979 -1.4009

JOB |

Energies

Energy Value Units
SCF Done: -1483.87994728 Eh
Zero-point correction 0.362587 Eh
Thermal correction to Energy 0.389267 Eh
Thermal correction to Enthalpy 0.390211 Eh
Thermal correction to Gibbs Free Energy 0.304254 Eh
Sum of electronic and zero-point Energies -1483.517360 Eh
Sum of electronic and thermal Energies -1483.490680 Eh
Sum of electronic and thermal Enthalpies -1483.489736 Eh
Sum of electronic and thermal Free Energies -1483.575693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9639 -5.7284 0.4679 5.8278

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7278 -138.5121 -159.9387 -8.7706 1.1979 -1.4009

JOB |

Energies

Energy Value Units
SCF Done: -1483.87994728 Eh

Energy Value Units
HF -1483.8799473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9639 -5.7284 0.4679 5.8278

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7278 -138.5121 -159.9387 -8.7706 1.1979 -1.4009

JOB |

Energies

Energy Value Units
SCF Done: -1483.87994728 Eh

Energy Value Units
HF -1483.8799473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9639 -5.7284 0.4679 5.8278

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7278 -138.5121 -159.9387 -8.7706 1.1979 -1.4009

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1483.97843692 Eh

Energy Value Units
HF -1483.9784369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0381 -5.6128 0.4877 5.7288

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6672 -138.5861 -159.5681 -8.3175 1.0917 -1.3083

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