GENERAL INFO

Title: Flubendiamide_CONF13_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348189
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C23H22F7IN2O4S
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: -2409.25265351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8411 1.0540 -3.5212 6.0783

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.5606 -235.8758 -254.5494 -4.7772 5.1344 -9.8117

JOB |

Energies

Energy Value Units
SCF Done: -2409.25265351 Eh
Zero-point correction 0.432136 Eh
Thermal correction to Energy 0.469427 Eh
Thermal correction to Enthalpy 0.470371 Eh
Thermal correction to Gibbs Free Energy 0.360302 Eh
Sum of electronic and zero-point Energies -2408.820518 Eh
Sum of electronic and thermal Energies -2408.783226 Eh
Sum of electronic and thermal Enthalpies -2408.782282 Eh
Sum of electronic and thermal Free Energies -2408.892352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8411 1.0540 -3.5212 6.0783

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.5606 -235.8758 -254.5494 -4.7772 5.1344 -9.8117

JOB |

Energies

Energy Value Units
SCF Done: -2409.25265351 Eh

Energy Value Units
HF -2409.2526535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8411 1.0540 -3.5212 6.0783

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.5606 -235.8758 -254.5494 -4.7772 5.1344 -9.8117

JOB |

Energies

Energy Value Units
SCF Done: -2409.25265351 Eh

Energy Value Units
HF -2409.2526535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8411 1.0540 -3.5212 6.0783

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.5606 -235.8758 -254.5494 -4.7772 5.1344 -9.8117

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2409.43497538 Eh

Energy Value Units
HF -2409.4349754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6609 1.0915 -3.3552 5.8458

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.8826 -234.5533 -252.6052 -4.4621 5.0258 -9.0511

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