GENERAL INFO

Title: Cyantraniliprole_CONF67_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348206
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: -4246.18189205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8295 4.1547 -4.4260 6.1269

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.0668 -149.9873 -172.9676 0.6993 -11.9722 15.3305

JOB |

Energies

Energy Value Units
SCF Done: -4246.18189205 Eh
Zero-point correction 0.307982 Eh
Thermal correction to Energy 0.334659 Eh
Thermal correction to Enthalpy 0.335603 Eh
Thermal correction to Gibbs Free Energy 0.247420 Eh
Sum of electronic and zero-point Energies -4245.873910 Eh
Sum of electronic and thermal Energies -4245.847233 Eh
Sum of electronic and thermal Enthalpies -4245.846289 Eh
Sum of electronic and thermal Free Energies -4245.934472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8295 4.1547 -4.4260 6.1269

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.0668 -149.9873 -172.9676 0.6993 -11.9722 15.3305

JOB |

Energies

Energy Value Units
SCF Done: -4246.18189205 Eh

Energy Value Units
HF -4246.181892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8295 4.1547 -4.4260 6.1269

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.0668 -149.9873 -172.9676 0.6993 -11.9722 15.3305

JOB |

Energies

Energy Value Units
SCF Done: -4246.18189205 Eh

Energy Value Units
HF -4246.181892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8295 4.1547 -4.4260 6.1269

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.0668 -149.9873 -172.9676 0.6993 -11.9722 15.3305

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4246.27427157 Eh

Energy Value Units
HF -4246.2742716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7036 4.1393 -4.3945 6.0779

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.9971 -150.1224 -172.6651 0.9728 -12.0127 15.1105

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