GENERAL INFO

Title: imazamethabenz-methyl_p_CONF51_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431289
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

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Energies

Energy Value Units
SCF Done: -957.294993597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5438 3.4964 0.6688 7.4494

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1080 -113.3392 -132.5983 -10.4798 6.9919 4.7764

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Energies

Energy Value Units
SCF Done: -957.294993597 Eh
Zero-point correction 0.336897 Eh
Thermal correction to Energy 0.357445 Eh
Thermal correction to Enthalpy 0.358389 Eh
Thermal correction to Gibbs Free Energy 0.287001 Eh
Sum of electronic and zero-point Energies -956.958096 Eh
Sum of electronic and thermal Energies -956.937548 Eh
Sum of electronic and thermal Enthalpies -956.936604 Eh
Sum of electronic and thermal Free Energies -957.007992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5438 3.4964 0.6688 7.4494

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1080 -113.3391 -132.5983 -10.4798 6.9919 4.7764

JOB |

Energies

Energy Value Units
SCF Done: -957.294993597 Eh

Energy Value Units
HF -957.2949936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5438 3.4964 0.6688 7.4494

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1080 -113.3392 -132.5983 -10.4798 6.9919 4.7764

JOB |

Energies

Energy Value Units
SCF Done: -957.294993597 Eh

Energy Value Units
HF -957.2949936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5438 3.4964 0.6688 7.4494

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1080 -113.3392 -132.5983 -10.4798 6.9919 4.7764

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -957.358790912 Eh

Energy Value Units
HF -957.3587909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5853 3.5140 0.6902 7.4961

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9734 -113.7152 -132.1948 -10.3039 7.0308 4.6360

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