GENERAL INFO

Title: Cyantraniliprole_CONF63_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348207
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: -4246.18189207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8294 4.1541 -4.4251 6.1258

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.0612 -150.0052 -172.9516 0.7100 -11.9769 15.3377

JOB |

Energies

Energy Value Units
SCF Done: -4246.18189207 Eh
Zero-point correction 0.307985 Eh
Thermal correction to Energy 0.334662 Eh
Thermal correction to Enthalpy 0.335606 Eh
Thermal correction to Gibbs Free Energy 0.247422 Eh
Sum of electronic and zero-point Energies -4245.873907 Eh
Sum of electronic and thermal Energies -4245.847230 Eh
Sum of electronic and thermal Enthalpies -4245.846286 Eh
Sum of electronic and thermal Free Energies -4245.934470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8294 4.1541 -4.4251 6.1258

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.0612 -150.0052 -172.9516 0.7100 -11.9769 15.3377

JOB |

Energies

Energy Value Units
SCF Done: -4246.18189207 Eh

Energy Value Units
HF -4246.1818921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8294 4.1541 -4.4251 6.1258

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.0612 -150.0052 -172.9516 0.7100 -11.9769 15.3377

JOB |

Energies

Energy Value Units
SCF Done: -4246.18189207 Eh

Energy Value Units
HF -4246.1818921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8294 4.1541 -4.4251 6.1258

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.0612 -150.0052 -172.9516 0.7100 -11.9769 15.3377

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4246.27427303 Eh

Energy Value Units
HF -4246.274273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7034 4.1387 -4.3935 6.0767

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.9914 -150.1399 -172.6493 0.9838 -12.0172 15.1177

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