GENERAL INFO

Title: imazamethabenz-methyl_m_CONF74_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431302
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: -957.295831368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7785 -0.5156 -2.6509 5.4889

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3975 -122.2056 -131.4801 22.0726 8.3718 -10.1376

JOB |

Energies

Energy Value Units
SCF Done: -957.295831368 Eh
Zero-point correction 0.337212 Eh
Thermal correction to Energy 0.358507 Eh
Thermal correction to Enthalpy 0.359451 Eh
Thermal correction to Gibbs Free Energy 0.286675 Eh
Sum of electronic and zero-point Energies -956.958619 Eh
Sum of electronic and thermal Energies -956.937324 Eh
Sum of electronic and thermal Enthalpies -956.936380 Eh
Sum of electronic and thermal Free Energies -957.009156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7785 -0.5156 -2.6509 5.4889

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3975 -122.2056 -131.4801 22.0726 8.3718 -10.1376

JOB |

Energies

Energy Value Units
SCF Done: -957.295831368 Eh

Energy Value Units
HF -957.2958314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7785 -0.5156 -2.6509 5.4889

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3975 -122.2056 -131.4801 22.0726 8.3718 -10.1376

JOB |

Energies

Energy Value Units
SCF Done: -957.295831368 Eh

Energy Value Units
HF -957.2958314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7785 -0.5156 -2.6509 5.4889

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3975 -122.2056 -131.4801 22.0726 8.3718 -10.1376

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -957.359759006 Eh

Energy Value Units
HF -957.359759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7817 -0.5774 -2.6692 5.5066

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5332 -122.4749 -130.9848 21.8871 8.2876 -10.0986

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