GENERAL INFO

Title: imazethapyr_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248408
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: -973.354739144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5403 1.7028 2.0027 7.0488

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2481 -132.3145 -130.4278 -18.5289 1.9504 9.3785

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Energies

Energy Value Units
SCF Done: -973.354739144 Eh
Zero-point correction 0.325974 Eh
Thermal correction to Energy 0.346799 Eh
Thermal correction to Enthalpy 0.347744 Eh
Thermal correction to Gibbs Free Energy 0.275428 Eh
Sum of electronic and zero-point Energies -973.028765 Eh
Sum of electronic and thermal Energies -973.007940 Eh
Sum of electronic and thermal Enthalpies -973.006995 Eh
Sum of electronic and thermal Free Energies -973.079311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5403 1.7028 2.0027 7.0488

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2481 -132.3145 -130.4278 -18.5289 1.9504 9.3785

JOB |

Energies

Energy Value Units
SCF Done: -973.354739144 Eh

Energy Value Units
HF -973.3547391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5403 1.7028 2.0027 7.0488

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2481 -132.3145 -130.4278 -18.5289 1.9504 9.3785

JOB |

Energies

Energy Value Units
SCF Done: -973.354739144 Eh

Energy Value Units
HF -973.3547391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5403 1.7028 2.0027 7.0488

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2481 -132.3145 -130.4278 -18.5289 1.9504 9.3785

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -973.418644037 Eh

Energy Value Units
HF -973.418644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5242 1.6084 2.0324 7.0201

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3202 -132.2047 -129.9571 -18.4028 1.9112 9.3704

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