GENERAL INFO

Title: imazaquin_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431241
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H17N3O3
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: -1048.38308299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9386 3.3317 -1.6065 7.8629

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2555 -133.9873 -141.1053 12.7768 -5.1649 -4.5675

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Energies

Energy Value Units
SCF Done: -1048.38308299 Eh
Zero-point correction 0.316722 Eh
Thermal correction to Energy 0.337110 Eh
Thermal correction to Enthalpy 0.338055 Eh
Thermal correction to Gibbs Free Energy 0.267348 Eh
Sum of electronic and zero-point Energies -1048.066361 Eh
Sum of electronic and thermal Energies -1048.045973 Eh
Sum of electronic and thermal Enthalpies -1048.045028 Eh
Sum of electronic and thermal Free Energies -1048.115735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9386 3.3317 -1.6065 7.8629

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2556 -133.9873 -141.1053 12.7768 -5.1649 -4.5675

JOB |

Energies

Energy Value Units
SCF Done: -1048.38308299 Eh

Energy Value Units
HF -1048.383083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9386 3.3317 -1.6065 7.8629

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2555 -133.9873 -141.1053 12.7768 -5.1649 -4.5675

JOB |

Energies

Energy Value Units
SCF Done: -1048.38308299 Eh

Energy Value Units
HF -1048.383083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9386 3.3317 -1.6065 7.8629

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2555 -133.9873 -141.1053 12.7768 -5.1649 -4.5675

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1048.45314472 Eh

Energy Value Units
HF -1048.4531447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9221 3.2523 -1.6514 7.8244

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5710 -133.9515 -140.5474 12.6261 -5.0316 -4.7345

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