GENERAL INFO

Title: Cyantraniliprole_CONF71_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348205
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: -4246.18189174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3648 1.5508 2.9886 3.3867

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.6496 -121.0143 -200.2673 -2.2093 3.1074 1.4441

JOB |

Energies

Energy Value Units
SCF Done: -4246.18189174 Eh
Zero-point correction 0.307750 Eh
Thermal correction to Energy 0.334503 Eh
Thermal correction to Enthalpy 0.335448 Eh
Thermal correction to Gibbs Free Energy 0.247185 Eh
Sum of electronic and zero-point Energies -4245.874142 Eh
Sum of electronic and thermal Energies -4245.847388 Eh
Sum of electronic and thermal Enthalpies -4245.846444 Eh
Sum of electronic and thermal Free Energies -4245.934707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3648 1.5508 2.9886 3.3867

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.6496 -121.0143 -200.2673 -2.2093 3.1074 1.4441

JOB |

Energies

Energy Value Units
SCF Done: -4246.18189174 Eh

Energy Value Units
HF -4246.1818917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3648 1.5508 2.9886 3.3867

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.6496 -121.0143 -200.2673 -2.2093 3.1074 1.4441

JOB |

Energies

Energy Value Units
SCF Done: -4246.18189174 Eh

Energy Value Units
HF -4246.1818917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3648 1.5508 2.9886 3.3867

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.6496 -121.0143 -200.2673 -2.2093 3.1074 1.4441

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4246.27426673 Eh

Energy Value Units
HF -4246.2742667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2565 1.5366 2.9473 3.3337

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.6532 -121.6886 -199.4943 -1.9883 3.2136 1.5646

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