GENERAL INFO

Title: Tetraniliprole_CONF15_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348171
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -2306.25392619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5354 -3.7400 -3.5430 8.3218

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.9736 -217.7719 -218.4005 -5.7058 22.9265 -19.3250

JOB |

Energies

Energy Value Units
SCF Done: -2306.25392619 Eh
Zero-point correction 0.378698 Eh
Thermal correction to Energy 0.412124 Eh
Thermal correction to Enthalpy 0.413068 Eh
Thermal correction to Gibbs Free Energy 0.310216 Eh
Sum of electronic and zero-point Energies -2305.875229 Eh
Sum of electronic and thermal Energies -2305.841803 Eh
Sum of electronic and thermal Enthalpies -2305.840858 Eh
Sum of electronic and thermal Free Energies -2305.943711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5354 -3.7400 -3.5430 8.3218

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.9737 -217.7719 -218.4005 -5.7058 22.9265 -19.3250

JOB |

Energies

Energy Value Units
SCF Done: -2306.25392619 Eh

Energy Value Units
HF -2306.2539262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5354 -3.7400 -3.5430 8.3218

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.9736 -217.7719 -218.4005 -5.7058 22.9265 -19.3250

JOB |

Energies

Energy Value Units
SCF Done: -2306.25392619 Eh

Energy Value Units
HF -2306.2539262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5354 -3.7400 -3.5430 8.3218

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.9737 -217.7719 -218.4005 -5.7058 22.9265 -19.3250

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2306.38499795 Eh

Energy Value Units
HF -2306.384998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4807 -3.6994 -3.5397 8.2592

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.1828 -216.8430 -217.6705 -5.5098 22.7293 -19.0956

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