GENERAL INFO

Title: fluoxastrobin_E_CONF23_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424175
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: -1274.63431103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2620 -1.4453 -2.7356 3.1050

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1199 -124.3045 -145.5371 9.9104 10.7788 -2.5702

JOB |

Energies

Energy Value Units
SCF Done: -1274.63431103 Eh
Zero-point correction 0.278032 Eh
Thermal correction to Energy 0.299458 Eh
Thermal correction to Enthalpy 0.300403 Eh
Thermal correction to Gibbs Free Energy 0.226494 Eh
Sum of electronic and zero-point Energies -1274.356279 Eh
Sum of electronic and thermal Energies -1274.334853 Eh
Sum of electronic and thermal Enthalpies -1274.333908 Eh
Sum of electronic and thermal Free Energies -1274.407817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2620 -1.4453 -2.7356 3.1050

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1199 -124.3045 -145.5371 9.9104 10.7788 -2.5702

JOB |

Energies

Energy Value Units
SCF Done: -1274.63431103 Eh

Energy Value Units
HF -1274.634311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2620 -1.4453 -2.7356 3.1050

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1199 -124.3045 -145.5371 9.9104 10.7788 -2.5702

JOB |

Energies

Energy Value Units
SCF Done: -1274.63431103 Eh

Energy Value Units
HF -1274.634311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2620 -1.4453 -2.7356 3.1050

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1199 -124.3045 -145.5371 9.9104 10.7788 -2.5702

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1274.72650794 Eh

Energy Value Units
HF -1274.7265079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3223 -1.4503 -2.5872 2.9834

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4195 -124.6200 -144.7226 9.7066 10.6195 -2.4244

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