GENERAL INFO

Title: fluoxastrobin_Z_CONF78_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424159
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H16ClFN4O5
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

JOB |

Energies

Energy Value Units
SCF Done: -1965.35271899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0671 1.7883 0.2508 3.5592

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9975 -176.1674 -189.9202 8.9751 -6.3499 7.8939

JOB |

Energies

Energy Value Units
SCF Done: -1965.35271899 Eh
Zero-point correction 0.347832 Eh
Thermal correction to Energy 0.375194 Eh
Thermal correction to Enthalpy 0.376139 Eh
Thermal correction to Gibbs Free Energy 0.287169 Eh
Sum of electronic and zero-point Energies -1965.004887 Eh
Sum of electronic and thermal Energies -1964.977525 Eh
Sum of electronic and thermal Enthalpies -1964.976580 Eh
Sum of electronic and thermal Free Energies -1965.065550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0671 1.7883 0.2508 3.5592

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9975 -176.1674 -189.9202 8.9751 -6.3499 7.8939

JOB |

Energies

Energy Value Units
SCF Done: -1965.35271899 Eh

Energy Value Units
HF -1965.352719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0671 1.7883 0.2508 3.5592

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9975 -176.1674 -189.9202 8.9751 -6.3499 7.8939

JOB |

Energies

Energy Value Units
SCF Done: -1965.35271899 Eh

Energy Value Units
HF -1965.352719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0671 1.7883 0.2508 3.5592

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9975 -176.1674 -189.9202 8.9751 -6.3499 7.8939

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1965.46819893 Eh

Energy Value Units
HF -1965.4681989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9494 1.5846 0.2892 3.3606

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2948 -175.6402 -189.3019 8.5495 -6.0610 7.2790

Report data Creative Commons License
This HTML file Creative Commons License