GENERAL INFO

Title: fluoxastrobin_E_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424178
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: -1274.63431110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2601 1.4452 2.7356 3.1048

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1127 -124.3182 -145.5292 9.9029 10.7719 -2.5627

JOB |

Energies

Energy Value Units
SCF Done: -1274.63431110 Eh
Zero-point correction 0.278033 Eh
Thermal correction to Energy 0.299459 Eh
Thermal correction to Enthalpy 0.300403 Eh
Thermal correction to Gibbs Free Energy 0.226501 Eh
Sum of electronic and zero-point Energies -1274.356278 Eh
Sum of electronic and thermal Energies -1274.334852 Eh
Sum of electronic and thermal Enthalpies -1274.333908 Eh
Sum of electronic and thermal Free Energies -1274.407810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2601 1.4452 2.7356 3.1048

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1127 -124.3182 -145.5292 9.9029 10.7719 -2.5627

JOB |

Energies

Energy Value Units
SCF Done: -1274.63431110 Eh

Energy Value Units
HF -1274.6343111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2601 1.4452 2.7356 3.1048

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1127 -124.3182 -145.5292 9.9029 10.7719 -2.5627

JOB |

Energies

Energy Value Units
SCF Done: -1274.63431110 Eh

Energy Value Units
HF -1274.6343111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2601 1.4452 2.7356 3.1048

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1127 -124.3182 -145.5292 9.9029 10.7719 -2.5627

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1274.72650643 Eh

Energy Value Units
HF -1274.7265064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3204 1.4503 2.5872 2.9832

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4118 -124.6331 -144.7148 9.6994 10.6127 -2.4175

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