GENERAL INFO

Title: Cyantraniliprole_CONF63_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348213
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: -4246.18214503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1027 4.3489 -3.9296 5.8622

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.5564 -151.5378 -174.4173 2.3703 -6.9144 15.6830

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Energies

Energy Value Units
SCF Done: -4246.18214503 Eh
Zero-point correction 0.308203 Eh
Thermal correction to Energy 0.334876 Eh
Thermal correction to Enthalpy 0.335820 Eh
Thermal correction to Gibbs Free Energy 0.247485 Eh
Sum of electronic and zero-point Energies -4245.873942 Eh
Sum of electronic and thermal Energies -4245.847269 Eh
Sum of electronic and thermal Enthalpies -4245.846325 Eh
Sum of electronic and thermal Free Energies -4245.934660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1027 4.3489 -3.9296 5.8622

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.5564 -151.5378 -174.4173 2.3703 -6.9144 15.6830

JOB |

Energies

Energy Value Units
SCF Done: -4246.18214503 Eh

Energy Value Units
HF -4246.182145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1027 4.3489 -3.9296 5.8622

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.5564 -151.5378 -174.4173 2.3703 -6.9144 15.6830

JOB |

Energies

Energy Value Units
SCF Done: -4246.18214503 Eh

Energy Value Units
HF -4246.182145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1027 4.3489 -3.9296 5.8622

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.5564 -151.5378 -174.4173 2.3703 -6.9144 15.6830

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -4246.27486802 Eh

Energy Value Units
HF -4246.274868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2220 4.3276 -3.8913 5.8240

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.3956 -151.7304 -174.0899 2.6283 -6.9906 15.4331

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