GENERAL INFO

Title: Cyantraniliprole_CONF82_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348210
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

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Energies

Energy Value Units
SCF Done: -4246.18201358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3431 1.3572 1.7279 2.2237

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.1134 -127.2897 -198.2542 0.5188 1.2861 2.8901

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Energies

Energy Value Units
SCF Done: -4246.18201358 Eh
Zero-point correction 0.308609 Eh
Thermal correction to Energy 0.335058 Eh
Thermal correction to Enthalpy 0.336002 Eh
Thermal correction to Gibbs Free Energy 0.249317 Eh
Sum of electronic and zero-point Energies -4245.873405 Eh
Sum of electronic and thermal Energies -4245.846955 Eh
Sum of electronic and thermal Enthalpies -4245.846011 Eh
Sum of electronic and thermal Free Energies -4245.932696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3431 1.3572 1.7279 2.2237

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.1134 -127.2897 -198.2542 0.5188 1.2861 2.8901

JOB |

Energies

Energy Value Units
SCF Done: -4246.18201358 Eh

Energy Value Units
HF -4246.1820136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3431 1.3572 1.7279 2.2237

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.1134 -127.2897 -198.2542 0.5188 1.2861 2.8901

JOB |

Energies

Energy Value Units
SCF Done: -4246.18201358 Eh

Energy Value Units
HF -4246.1820136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3431 1.3572 1.7279 2.2237

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.1134 -127.2897 -198.2542 0.5188 1.2861 2.8901

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -4246.27486574 Eh

Energy Value Units
HF -4246.2748657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4427 1.3509 1.6835 2.2034

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.0556 -128.0474 -197.4696 0.7247 1.3704 2.9488

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