GENERAL INFO

Title: Tetraniliprole_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348167
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: -2306.26049072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0452 -6.1656 1.6133 13.6273

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.3982 -272.5024 -202.4191 15.2947 10.2047 -6.6344

JOB |

Energies

Energy Value Units
SCF Done: -2306.26049072 Eh
Zero-point correction 0.378978 Eh
Thermal correction to Energy 0.412111 Eh
Thermal correction to Enthalpy 0.413055 Eh
Thermal correction to Gibbs Free Energy 0.311603 Eh
Sum of electronic and zero-point Energies -2305.881513 Eh
Sum of electronic and thermal Energies -2305.848380 Eh
Sum of electronic and thermal Enthalpies -2305.847436 Eh
Sum of electronic and thermal Free Energies -2305.948887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0452 -6.1656 1.6133 13.6273

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.3982 -272.5024 -202.4191 15.2947 10.2047 -6.6344

JOB |

Energies

Energy Value Units
SCF Done: -2306.26049072 Eh

Energy Value Units
HF -2306.2604907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0452 -6.1656 1.6133 13.6273

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.3982 -272.5025 -202.4191 15.2947 10.2047 -6.6344

JOB |

Energies

Energy Value Units
SCF Done: -2306.26049072 Eh

Energy Value Units
HF -2306.2604907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0452 -6.1656 1.6133 13.6273

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.3982 -272.5024 -202.4191 15.2947 10.2047 -6.6344

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2306.39111143 Eh

Energy Value Units
HF -2306.3911114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9095 -6.1758 1.6286 13.5140

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.7988 -271.7183 -201.2908 14.5161 10.0503 -6.4889

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