GENERAL INFO

Title: imazethapyr_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431224
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: -973.354782727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1959 1.7361 -2.3581 6.8531

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7329 -132.7807 -128.9693 19.3146 5.4279 -8.1444

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Energies

Energy Value Units
SCF Done: -973.354782727 Eh
Zero-point correction 0.325970 Eh
Thermal correction to Energy 0.346814 Eh
Thermal correction to Enthalpy 0.347758 Eh
Thermal correction to Gibbs Free Energy 0.275113 Eh
Sum of electronic and zero-point Energies -973.028813 Eh
Sum of electronic and thermal Energies -973.007968 Eh
Sum of electronic and thermal Enthalpies -973.007024 Eh
Sum of electronic and thermal Free Energies -973.079670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1959 1.7361 -2.3581 6.8531

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7329 -132.7807 -128.9693 19.3146 5.4279 -8.1444

JOB |

Energies

Energy Value Units
SCF Done: -973.354782727 Eh

Energy Value Units
HF -973.3547827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1959 1.7361 -2.3581 6.8531

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7329 -132.7807 -128.9693 19.3146 5.4279 -8.1444

JOB |

Energies

Energy Value Units
SCF Done: -973.354782727 Eh

Energy Value Units
HF -973.3547827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1959 1.7361 -2.3581 6.8531

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7329 -132.7807 -128.9693 19.3146 5.4279 -8.1444

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -973.418691860 Eh

Energy Value Units
HF -973.4186919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1764 1.6430 -2.3976 6.8261

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8065 -132.6742 -128.4953 19.1849 5.3623 -8.1240

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