GENERAL INFO

Title: Cyantraniliprole_CONF24_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348209
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -4246.18341533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5261 4.2901 3.9108 6.3310

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.2572 -157.9243 -169.4437 -3.1897 16.3612 15.7006

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Energies

Energy Value Units
SCF Done: -4246.18341533 Eh
Zero-point correction 0.307799 Eh
Thermal correction to Energy 0.334480 Eh
Thermal correction to Enthalpy 0.335425 Eh
Thermal correction to Gibbs Free Energy 0.247331 Eh
Sum of electronic and zero-point Energies -4245.875616 Eh
Sum of electronic and thermal Energies -4245.848935 Eh
Sum of electronic and thermal Enthalpies -4245.847991 Eh
Sum of electronic and thermal Free Energies -4245.936084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5261 4.2901 3.9108 6.3310

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.2572 -157.9243 -169.4437 -3.1897 16.3612 15.7006

JOB |

Energies

Energy Value Units
SCF Done: -4246.18341533 Eh

Energy Value Units
HF -4246.1834153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5261 4.2901 3.9108 6.3310

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.2572 -157.9243 -169.4437 -3.1897 16.3612 15.7006

JOB |

Energies

Energy Value Units
SCF Done: -4246.18341533 Eh

Energy Value Units
HF -4246.1834153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5261 4.2901 3.9108 6.3310

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.2572 -157.9243 -169.4437 -3.1897 16.3612 15.7006

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4246.27567497 Eh

Energy Value Units
HF -4246.275675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3878 4.2478 3.9021 6.2428

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.2635 -157.9298 -169.1219 -3.4999 16.4794 15.6498

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