GENERAL INFO

Title: Flubendiamide_CONF58_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348179
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2409.28621533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8245 4.2744 3.5342 7.3510

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.8445 -249.9090 -254.2968 -4.2686 4.7855 -34.9539

JOB |

Energies

Energy Value Units
SCF Done: -2409.28621533 Eh
Zero-point correction 0.430586 Eh
Thermal correction to Energy 0.467963 Eh
Thermal correction to Enthalpy 0.468908 Eh
Thermal correction to Gibbs Free Energy 0.359165 Eh
Sum of electronic and zero-point Energies -2408.855629 Eh
Sum of electronic and thermal Energies -2408.818252 Eh
Sum of electronic and thermal Enthalpies -2408.817308 Eh
Sum of electronic and thermal Free Energies -2408.927050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8245 4.2744 3.5342 7.3510

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.8445 -249.9089 -254.2968 -4.2686 4.7855 -34.9539

JOB |

Energies

Energy Value Units
SCF Done: -2409.28621533 Eh

Energy Value Units
HF -2409.2862153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8245 4.2744 3.5342 7.3510

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.8445 -249.9089 -254.2968 -4.2686 4.7855 -34.9539

JOB |

Energies

Energy Value Units
SCF Done: -2409.28621533 Eh

Energy Value Units
HF -2409.2862153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8245 4.2744 3.5342 7.3510

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.8445 -249.9089 -254.2968 -4.2686 4.7855 -34.9539

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2409.46315891 Eh

Energy Value Units
HF -2409.4631589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6985 4.3333 3.6983 7.3845

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.4095 -248.2888 -252.4888 -3.8150 5.0821 -33.8801

Report data Creative Commons License
This HTML file Creative Commons License