GENERAL INFO

Title: Tetraniliprole_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348165
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: -2306.26134924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8754 -6.9780 -6.6713 13.8103

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9338 -272.3278 -210.4358 -4.3539 5.7615 -23.6986

JOB |

Energies

Energy Value Units
SCF Done: -2306.26134924 Eh
Zero-point correction 0.379165 Eh
Thermal correction to Energy 0.412190 Eh
Thermal correction to Enthalpy 0.413134 Eh
Thermal correction to Gibbs Free Energy 0.312736 Eh
Sum of electronic and zero-point Energies -2305.882185 Eh
Sum of electronic and thermal Energies -2305.849159 Eh
Sum of electronic and thermal Enthalpies -2305.848215 Eh
Sum of electronic and thermal Free Energies -2305.948614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8754 -6.9780 -6.6713 13.8103

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9338 -272.3278 -210.4358 -4.3539 5.7615 -23.6986

JOB |

Energies

Energy Value Units
SCF Done: -2306.26134924 Eh

Energy Value Units
HF -2306.2613492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8754 -6.9780 -6.6713 13.8103

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9338 -272.3278 -210.4358 -4.3539 5.7615 -23.6986

JOB |

Energies

Energy Value Units
SCF Done: -2306.26134924 Eh

Energy Value Units
HF -2306.2613492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8754 -6.9780 -6.6713 13.8103

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9338 -272.3278 -210.4358 -4.3539 5.7615 -23.6986

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2306.39206582 Eh

Energy Value Units
HF -2306.3920658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7129 -6.9822 -6.6801 13.7009

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.4685 -271.2983 -209.3621 -3.6508 5.7189 -23.7884

Report data Creative Commons License
This HTML file Creative Commons License