GENERAL INFO

Title: Cyclaniliprole_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348197
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H17Br2Cl2N5O2
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: -7303.81885072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5849 3.3002 3.1261 6.4564

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.0293 -210.8036 -203.7984 -0.0884 1.9664 -5.4238

JOB |

Energies

Energy Value Units
SCF Done: -7303.81885072 Eh
Zero-point correction 0.351724 Eh
Thermal correction to Energy 0.382144 Eh
Thermal correction to Enthalpy 0.383088 Eh
Thermal correction to Gibbs Free Energy 0.281559 Eh
Sum of electronic and zero-point Energies -7303.467127 Eh
Sum of electronic and thermal Energies -7303.436707 Eh
Sum of electronic and thermal Enthalpies -7303.435763 Eh
Sum of electronic and thermal Free Energies -7303.537292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5849 3.3002 3.1261 6.4564

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.0293 -210.8036 -203.7984 -0.0884 1.9664 -5.4238

JOB |

Energies

Energy Value Units
SCF Done: -7303.81885072 Eh

Energy Value Units
HF -7303.8188507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5849 3.3002 3.1261 6.4564

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.0293 -210.8036 -203.7984 -0.0884 1.9664 -5.4238

JOB |

Energies

Energy Value Units
SCF Done: -7303.81885072 Eh

Energy Value Units
HF -7303.8188507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5849 3.3002 3.1261 6.4564

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.0293 -210.8036 -203.7984 -0.0884 1.9664 -5.4238

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -7303.92144662 Eh

Energy Value Units
HF -7303.9214466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5262 3.2616 3.1429 6.4033

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.6893 -210.6511 -203.4789 -0.0973 2.3814 -5.4847

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