GENERAL INFO

Title: fluoxastrobin_E_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424174
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

JOB |

Energies

Energy Value Units
SCF Done: -1274.63399742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6404 1.3477 -2.7414 3.1212

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3103 -121.9772 -146.7198 -10.3662 11.8809 2.2990

JOB |

Energies

Energy Value Units
SCF Done: -1274.63399742 Eh
Zero-point correction 0.277985 Eh
Thermal correction to Energy 0.299452 Eh
Thermal correction to Enthalpy 0.300397 Eh
Thermal correction to Gibbs Free Energy 0.226319 Eh
Sum of electronic and zero-point Energies -1274.356012 Eh
Sum of electronic and thermal Energies -1274.334545 Eh
Sum of electronic and thermal Enthalpies -1274.333601 Eh
Sum of electronic and thermal Free Energies -1274.407678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6404 1.3477 -2.7414 3.1212

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3103 -121.9772 -146.7198 -10.3662 11.8809 2.2990

JOB |

Energies

Energy Value Units
SCF Done: -1274.63399742 Eh

Energy Value Units
HF -1274.6339974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6404 1.3477 -2.7414 3.1212

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3103 -121.9772 -146.7198 -10.3662 11.8809 2.2990

JOB |

Energies

Energy Value Units
SCF Done: -1274.63399742 Eh

Energy Value Units
HF -1274.6339974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6404 1.3477 -2.7414 3.1212

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3103 -121.9772 -146.7198 -10.3662 11.8809 2.2990

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1274.72619751 Eh

Energy Value Units
HF -1274.7261975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6945 1.3404 -2.6171 3.0213

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6584 -122.3166 -145.8481 -10.1134 11.7286 2.2265

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