GENERAL INFO

Title: imazamethabenz-methyl_p_CONF18_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431290
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: -957.295858313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6683 -3.2793 -1.6515 4.5388

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2219 -117.4205 -132.2524 8.3755 -5.1229 -11.1091

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Energies

Energy Value Units
SCF Done: -957.295858313 Eh
Zero-point correction 0.336861 Eh
Thermal correction to Energy 0.358291 Eh
Thermal correction to Enthalpy 0.359236 Eh
Thermal correction to Gibbs Free Energy 0.285547 Eh
Sum of electronic and zero-point Energies -956.958997 Eh
Sum of electronic and thermal Energies -956.937567 Eh
Sum of electronic and thermal Enthalpies -956.936623 Eh
Sum of electronic and thermal Free Energies -957.010311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6683 -3.2793 -1.6515 4.5388

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2219 -117.4205 -132.2524 8.3756 -5.1229 -11.1091

JOB |

Energies

Energy Value Units
SCF Done: -957.295858313 Eh

Energy Value Units
HF -957.2958583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6683 -3.2793 -1.6515 4.5388

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2219 -117.4205 -132.2524 8.3755 -5.1229 -11.1091

JOB |

Energies

Energy Value Units
SCF Done: -957.295858313 Eh

Energy Value Units
HF -957.2958583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6683 -3.2793 -1.6515 4.5388

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2219 -117.4205 -132.2524 8.3755 -5.1229 -11.1091

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -957.359640898 Eh

Energy Value Units
HF -957.3596409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6566 -3.2971 -1.6772 4.5543

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3025 -117.7618 -131.7821 8.3964 -5.0205 -11.0473

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