GENERAL INFO

Title: Cyantraniliprole_CONF67_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348212
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H14BrClN6O2
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: -4246.18214484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1065 4.3463 -3.9368 5.8652

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.5730 -151.5003 -174.4584 2.3599 -6.9019 15.6775

JOB |

Energies

Energy Value Units
SCF Done: -4246.18214484 Eh
Zero-point correction 0.308210 Eh
Thermal correction to Energy 0.334881 Eh
Thermal correction to Enthalpy 0.335825 Eh
Thermal correction to Gibbs Free Energy 0.247478 Eh
Sum of electronic and zero-point Energies -4245.873935 Eh
Sum of electronic and thermal Energies -4245.847264 Eh
Sum of electronic and thermal Enthalpies -4245.846320 Eh
Sum of electronic and thermal Free Energies -4245.934666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1065 4.3463 -3.9368 5.8652

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.5730 -151.5003 -174.4584 2.3599 -6.9019 15.6775

JOB |

Energies

Energy Value Units
SCF Done: -4246.18214484 Eh

Energy Value Units
HF -4246.1821448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1065 4.3463 -3.9368 5.8652

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.5730 -151.5003 -174.4584 2.3599 -6.9019 15.6775

JOB |

Energies

Energy Value Units
SCF Done: -4246.18214484 Eh

Energy Value Units
HF -4246.1821448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1065 4.3463 -3.9368 5.8652

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.5730 -151.5003 -174.4584 2.3599 -6.9019 15.6775

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4246.27486838 Eh

Energy Value Units
HF -4246.2748684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2258 4.3250 -3.8984 5.8270

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.4119 -151.6932 -174.1305 2.6179 -6.9784 15.4276

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