GENERAL INFO

Title: imazethapyr_CONF15_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431227
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -973.353223897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6253 1.6918 -1.6428 7.9816

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8827 -127.8314 -128.1521 -17.8364 2.5396 -6.7505

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Energies

Energy Value Units
SCF Done: -973.353223897 Eh
Zero-point correction 0.325999 Eh
Thermal correction to Energy 0.346815 Eh
Thermal correction to Enthalpy 0.347759 Eh
Thermal correction to Gibbs Free Energy 0.275088 Eh
Sum of electronic and zero-point Energies -973.027224 Eh
Sum of electronic and thermal Energies -973.006409 Eh
Sum of electronic and thermal Enthalpies -973.005465 Eh
Sum of electronic and thermal Free Energies -973.078136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6253 1.6918 -1.6428 7.9816

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8827 -127.8314 -128.1521 -17.8364 2.5396 -6.7505

JOB |

Energies

Energy Value Units
SCF Done: -973.353223897 Eh

Energy Value Units
HF -973.3532239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6253 1.6918 -1.6428 7.9816

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8827 -127.8314 -128.1521 -17.8364 2.5396 -6.7505

JOB |

Energies

Energy Value Units
SCF Done: -973.353223897 Eh

Energy Value Units
HF -973.3532239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6253 1.6918 -1.6428 7.9816

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8827 -127.8314 -128.1521 -17.8364 2.5396 -6.7505

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -973.417114385 Eh

Energy Value Units
HF -973.4171144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6154 1.6100 -1.6841 7.9638

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9251 -127.7363 -127.6566 -17.6522 2.3901 -6.8130

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