GENERAL INFO

Title: Tetraniliprole_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348166
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C22H16ClF3N10O2
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: -2306.26143351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7590 -6.8384 -6.8277 13.7339

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.7477 -271.0225 -211.3340 -0.4792 7.5388 -26.2355

JOB |

Energies

Energy Value Units
SCF Done: -2306.26143351 Eh
Zero-point correction 0.379024 Eh
Thermal correction to Energy 0.412086 Eh
Thermal correction to Enthalpy 0.413030 Eh
Thermal correction to Gibbs Free Energy 0.312226 Eh
Sum of electronic and zero-point Energies -2305.882410 Eh
Sum of electronic and thermal Energies -2305.849347 Eh
Sum of electronic and thermal Enthalpies -2305.848403 Eh
Sum of electronic and thermal Free Energies -2305.949208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7590 -6.8384 -6.8277 13.7339

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.7477 -271.0225 -211.3340 -0.4792 7.5388 -26.2355

JOB |

Energies

Energy Value Units
SCF Done: -2306.26143351 Eh

Energy Value Units
HF -2306.2614335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7590 -6.8384 -6.8277 13.7339

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.7477 -271.0225 -211.3340 -0.4792 7.5388 -26.2355

JOB |

Energies

Energy Value Units
SCF Done: -2306.26143351 Eh

Energy Value Units
HF -2306.2614335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7590 -6.8384 -6.8277 13.7339

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.7477 -271.0225 -211.3340 -0.4792 7.5388 -26.2355

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2306.39214667 Eh

Energy Value Units
HF -2306.3921467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5894 -6.8468 -6.8385 13.6235

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2661 -269.9817 -210.2799 0.1624 7.4834 -26.3150

Report data Creative Commons License
This HTML file Creative Commons License