GENERAL INFO

Title: flufenoxystrobin_CONF41_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424221
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: -1794.71264093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9537 1.7377 0.6586 4.3686

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8656 -150.3156 -162.8658 1.2314 -3.2069 1.5438

JOB |

Energies

Energy Value Units
SCF Done: -1794.71264093 Eh
Zero-point correction 0.316820 Eh
Thermal correction to Energy 0.342563 Eh
Thermal correction to Enthalpy 0.343507 Eh
Thermal correction to Gibbs Free Energy 0.255920 Eh
Sum of electronic and zero-point Energies -1794.395821 Eh
Sum of electronic and thermal Energies -1794.370078 Eh
Sum of electronic and thermal Enthalpies -1794.369134 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
-3.9537 1.7377 0.6586 4.3686

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8656 -150.3156 -162.8657 1.2314 -3.2069 1.5438

JOB |

Energies

Energy Value Units
SCF Done: -1794.71264093 Eh

Energy Value Units
HF -1794.7126409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9537 1.7377 0.6586 4.3686

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8656 -150.3156 -162.8658 1.2314 -3.2069 1.5438

JOB |

Energies

Energy Value Units
SCF Done: -1794.71264093 Eh

Energy Value Units
HF -1794.7126409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9537 1.7377 0.6586 4.3686

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8656 -150.3156 -162.8658 1.2314 -3.2069 1.5438

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1794.81101116 Eh

Energy Value Units
HF -1794.8110112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7681 1.6641 0.7355 4.1843

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1642 -150.1363 -162.4951 1.6242 -3.5650 1.6794

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