GENERAL INFO

Title: imazethapyr_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431223
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H19N3O3
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: -973.353576548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3924 1.6695 2.5727 7.0900

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7470 -134.2953 -128.2030 -20.8659 6.7470 9.3231

JOB |

Energies

Energy Value Units
SCF Done: -973.353576548 Eh
Zero-point correction 0.325985 Eh
Thermal correction to Energy 0.346750 Eh
Thermal correction to Enthalpy 0.347694 Eh
Thermal correction to Gibbs Free Energy 0.275879 Eh
Sum of electronic and zero-point Energies -973.027592 Eh
Sum of electronic and thermal Energies -973.006827 Eh
Sum of electronic and thermal Enthalpies -973.005883 Eh
Sum of electronic and thermal Free Energies -973.077697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3924 1.6695 2.5727 7.0900

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7470 -134.2953 -128.2030 -20.8659 6.7470 9.3231

JOB |

Energies

Energy Value Units
SCF Done: -973.353576548 Eh

Energy Value Units
HF -973.3535765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3924 1.6695 2.5727 7.0900

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7470 -134.2953 -128.2030 -20.8659 6.7470 9.3231

JOB |

Energies

Energy Value Units
SCF Done: -973.353576548 Eh

Energy Value Units
HF -973.3535765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3924 1.6695 2.5727 7.0900

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7470 -134.2953 -128.2030 -20.8659 6.7470 9.3231

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -973.417239306 Eh

Energy Value Units
HF -973.4172393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3759 1.5759 2.6221 7.0718

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8503 -134.1743 -127.7372 -20.7460 6.6830 9.2760

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