GENERAL INFO

Title: fluoxastrobin_E_CONF23_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233754
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H13FN4O5
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: -1274.66872260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9388 5.1808 -2.5268 6.0814

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5791 -146.1061 -126.3639 -19.9124 10.6588 9.3979

JOB |

Energies

Energy Value Units
SCF Done: -1274.66872260 Eh
Zero-point correction 0.277889 Eh
Thermal correction to Energy 0.299310 Eh
Thermal correction to Enthalpy 0.300254 Eh
Thermal correction to Gibbs Free Energy 0.226296 Eh
Sum of electronic and zero-point Energies -1274.390834 Eh
Sum of electronic and thermal Energies -1274.369412 Eh
Sum of electronic and thermal Enthalpies -1274.368468 Eh
Sum of electronic and thermal Free Energies -1274.442427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9388 5.1808 -2.5268 6.0814

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5791 -146.1061 -126.3639 -19.9124 10.6588 9.3979

JOB |

Energies

Energy Value Units
SCF Done: -1274.66872260 Eh

Energy Value Units
HF -1274.6687226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9388 5.1808 -2.5268 6.0814

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5791 -146.1061 -126.3639 -19.9124 10.6588 9.3979

JOB |

Energies

Energy Value Units
SCF Done: -1274.66872260 Eh

Energy Value Units
HF -1274.6687226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9388 5.1808 -2.5268 6.0814

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5791 -146.1061 -126.3639 -19.9124 10.6588 9.3979

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1274.75769558 Eh

Energy Value Units
HF -1274.7576956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7697 5.0148 -2.5220 5.8857

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7776 -145.4240 -126.1958 -19.9568 10.7184 9.0907

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