GENERAL INFO

Title: fluoxastrobin_E_CONF21_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424176
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: -1274.63431105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2633 -1.4448 -2.7362 3.1054

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1207 -124.3045 -145.5377 -9.9077 -10.7805 -2.5672

JOB |

Energies

Energy Value Units
SCF Done: -1274.63431105 Eh
Zero-point correction 0.278032 Eh
Thermal correction to Energy 0.299458 Eh
Thermal correction to Enthalpy 0.300402 Eh
Thermal correction to Gibbs Free Energy 0.226496 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 -1274.333909 Eh
Sum of electronic and thermal Free Energies -1274.407815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2633 -1.4448 -2.7362 3.1054

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1207 -124.3045 -145.5377 -9.9077 -10.7805 -2.5672

JOB |

Energies

Energy Value Units
SCF Done: -1274.63431105 Eh

Energy Value Units
HF -1274.6343111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2633 -1.4448 -2.7362 3.1054

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1207 -124.3044 -145.5377 -9.9077 -10.7805 -2.5672

JOB |

Energies

Energy Value Units
SCF Done: -1274.63431105 Eh

Energy Value Units
HF -1274.634311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2633 -1.4448 -2.7362 3.1054

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1207 -124.3045 -145.5377 -9.9077 -10.7805 -2.5672

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1274.72650722 Eh

Energy Value Units
HF -1274.7265072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3236 -1.4499 -2.5877 2.9838

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4202 -124.6199 -144.7231 -9.7040 -10.6211 -2.4215

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