GENERAL INFO

Title: trifloxystrobin_CONF20_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423702
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: -1483.87988509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9296 -5.7423 0.6500 5.8533

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3227 -138.5396 -159.5615 -9.3117 1.9268 -0.9067

JOB |

Energies

Energy Value Units
SCF Done: -1483.87988509 Eh
Zero-point correction 0.362621 Eh
Thermal correction to Energy 0.390216 Eh
Thermal correction to Enthalpy 0.391160 Eh
Thermal correction to Gibbs Free Energy 0.301965 Eh
Sum of electronic and zero-point Energies -1483.517264 Eh
Sum of electronic and thermal Energies -1483.489669 Eh
Sum of electronic and thermal Enthalpies -1483.488725 Eh
Sum of electronic and thermal Free Energies -1483.577920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9296 -5.7423 0.6500 5.8533

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3227 -138.5396 -159.5615 -9.3117 1.9268 -0.9067

JOB |

Energies

Energy Value Units
SCF Done: -1483.87988509 Eh

Energy Value Units
HF -1483.8798851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9296 -5.7423 0.6500 5.8533

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3227 -138.5396 -159.5615 -9.3117 1.9268 -0.9067

JOB |

Energies

Energy Value Units
SCF Done: -1483.87988509 Eh

Energy Value Units
HF -1483.8798851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9296 -5.7423 0.6500 5.8533

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3227 -138.5396 -159.5615 -9.3117 1.9268 -0.9067

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1483.97834324 Eh

Energy Value Units
HF -1483.9783432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0008 -5.6259 0.6667 5.7530

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2614 -138.6078 -159.2020 -8.8609 1.8025 -0.8249

Report data Creative Commons License
This HTML file Creative Commons License