GENERAL INFO

Title: imazamethabenz-methyl_p_CONF57_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431288
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H20N2O3
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: -957.294341997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0959 -0.5611 2.6704 6.6788

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8387 -107.7868 -135.8787 -13.8430 -8.1017 0.3716

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Energies

Energy Value Units
SCF Done: -957.294341997 Eh
Zero-point correction 0.336732 Eh
Thermal correction to Energy 0.358248 Eh
Thermal correction to Enthalpy 0.359192 Eh
Thermal correction to Gibbs Free Energy 0.284295 Eh
Sum of electronic and zero-point Energies -956.957610 Eh
Sum of electronic and thermal Energies -956.936094 Eh
Sum of electronic and thermal Enthalpies -956.935150 Eh
Sum of electronic and thermal Free Energies -957.010047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0959 -0.5611 2.6704 6.6788

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8387 -107.7868 -135.8787 -13.8430 -8.1017 0.3716

JOB |

Energies

Energy Value Units
SCF Done: -957.294341997 Eh

Energy Value Units
HF -957.294342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0959 -0.5611 2.6704 6.6788

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8387 -107.7868 -135.8787 -13.8430 -8.1017 0.3716

JOB |

Energies

Energy Value Units
SCF Done: -957.294341997 Eh

Energy Value Units
HF -957.294342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0959 -0.5611 2.6704 6.6788

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8387 -107.7868 -135.8787 -13.8430 -8.1017 0.3716

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -957.358225668 Eh

Energy Value Units
HF -957.3582257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1175 -0.5952 2.7062 6.7158

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8585 -108.1633 -135.4131 -13.5814 -7.9173 0.5799

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