GENERAL INFO

Title: trifloxystrobin_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423703
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: -1483.87994726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9652 -5.7217 0.4649 5.8211

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7569 -138.5003 -159.9230 -8.8371 1.1701 -1.3867

JOB |

Energies

Energy Value Units
SCF Done: -1483.87994726 Eh
Zero-point correction 0.362567 Eh
Thermal correction to Energy 0.389261 Eh
Thermal correction to Enthalpy 0.390205 Eh
Thermal correction to Gibbs Free Energy 0.304054 Eh
Sum of electronic and zero-point Energies -1483.517380 Eh
Sum of electronic and thermal Energies -1483.490686 Eh
Sum of electronic and thermal Enthalpies -1483.489742 Eh
Sum of electronic and thermal Free Energies -1483.575893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9652 -5.7217 0.4649 5.8211

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7569 -138.5004 -159.9230 -8.8371 1.1701 -1.3867

JOB |

Energies

Energy Value Units
SCF Done: -1483.87994726 Eh

Energy Value Units
HF -1483.8799473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9652 -5.7217 0.4649 5.8211

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7569 -138.5004 -159.9230 -8.8371 1.1701 -1.3867

JOB |

Energies

Energy Value Units
SCF Done: -1483.87994726 Eh

Energy Value Units
HF -1483.8799473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9652 -5.7217 0.4649 5.8211

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7569 -138.5004 -159.9230 -8.8371 1.1701 -1.3867

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1483.97843694 Eh

Energy Value Units
HF -1483.9784369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0396 -5.6059 0.4848 5.7221

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6953 -138.5744 -159.5528 -8.3841 1.0644 -1.2952

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