GENERAL INFO

Title: Tetraniliprole_CONF120_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348168
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: -2306.25807800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4768 -6.8927 0.7227 7.7537

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.5769 -244.2260 -230.7775 38.2036 7.4612 3.5444

JOB |

Energies

Energy Value Units
SCF Done: -2306.25807800 Eh
Zero-point correction 0.378425 Eh
Thermal correction to Energy 0.412187 Eh
Thermal correction to Enthalpy 0.413131 Eh
Thermal correction to Gibbs Free Energy 0.307671 Eh
Sum of electronic and zero-point Energies -2305.879653 Eh
Sum of electronic and thermal Energies -2305.845891 Eh
Sum of electronic and thermal Enthalpies -2305.844947 Eh
Sum of electronic and thermal Free Energies -2305.950407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4768 -6.8927 0.7227 7.7537

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.5769 -244.2260 -230.7775 38.2036 7.4612 3.5444

JOB |

Energies

Energy Value Units
SCF Done: -2306.25807800 Eh

Energy Value Units
HF -2306.258078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4768 -6.8927 0.7227 7.7537

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.5769 -244.2260 -230.7775 38.2036 7.4612 3.5444

JOB |

Energies

Energy Value Units
SCF Done: -2306.25807800 Eh

Energy Value Units
HF -2306.258078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4768 -6.8927 0.7227 7.7537

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.5769 -244.2260 -230.7775 38.2036 7.4612 3.5444

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2306.38906838 Eh

Energy Value Units
HF -2306.3890684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3199 -6.8880 0.6998 7.6783

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.9018 -243.8332 -229.5657 38.5378 7.8230 3.4609

Report data Creative Commons License
This HTML file Creative Commons License