GENERAL INFO

Title: flufenoxystrobin_CONF44_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233778
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H16ClF3O4
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: -1794.71264094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9519 1.7363 0.6576 4.3663

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8714 -150.3269 -162.8650 1.2371 -3.2106 1.5379

JOB |

Energies

Energy Value Units
SCF Done: -1794.71264094 Eh
Zero-point correction 0.316821 Eh
Thermal correction to Energy 0.342563 Eh
Thermal correction to Enthalpy 0.343508 Eh
Thermal correction to Gibbs Free Energy 0.255920 Eh
Sum of electronic and zero-point Energies -1794.395820 Eh
Sum of electronic and thermal Energies -1794.370078 Eh
Sum of electronic and thermal Enthalpies -1794.369133 Eh
Sum of electronic and thermal Free Energies -1794.456721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9519 1.7363 0.6576 4.3663

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8714 -150.3269 -162.8650 1.2371 -3.2106 1.5379

JOB |

Energies

Energy Value Units
SCF Done: -1794.71264094 Eh

Energy Value Units
HF -1794.7126409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9519 1.7363 0.6576 4.3663

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8714 -150.3269 -162.8650 1.2371 -3.2106 1.5379

JOB |

Energies

Energy Value Units
SCF Done: -1794.71264094 Eh

Energy Value Units
HF -1794.7126409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9519 1.7363 0.6576 4.3663

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8714 -150.3269 -162.8650 1.2371 -3.2106 1.5379

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1794.81101100 Eh

Energy Value Units
HF -1794.811011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7663 1.6628 0.7346 4.1820

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1700 -150.1471 -162.4944 1.6297 -3.5685 1.6736

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