GENERAL INFO

Title: imazamethabenz-methyl_m_CONF62_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431297
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -957.292153696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1900 -1.2681 -0.2648 8.2919

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4141 -109.2391 -134.3090 -7.6371 8.0635 4.5037

JOB |

Energies

Energy Value Units
SCF Done: -957.292153696 Eh
Zero-point correction 0.336980 Eh
Thermal correction to Energy 0.358402 Eh
Thermal correction to Enthalpy 0.359346 Eh
Thermal correction to Gibbs Free Energy 0.285478 Eh
Sum of electronic and zero-point Energies -956.955173 Eh
Sum of electronic and thermal Energies -956.933752 Eh
Sum of electronic and thermal Enthalpies -956.932808 Eh
Sum of electronic and thermal Free Energies -957.006676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1900 -1.2681 -0.2648 8.2919

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4141 -109.2391 -134.3089 -7.6371 8.0635 4.5037

JOB |

Energies

Energy Value Units
SCF Done: -957.292153696 Eh

Energy Value Units
HF -957.2921537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1900 -1.2681 -0.2648 8.2919

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4141 -109.2391 -134.3090 -7.6370 8.0636 4.5037

JOB |

Energies

Energy Value Units
SCF Done: -957.292153696 Eh

Energy Value Units
HF -957.2921537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1900 -1.2681 -0.2648 8.2919

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4141 -109.2391 -134.3090 -7.6370 8.0636 4.5037

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -957.355680597 Eh

Energy Value Units
HF -957.3556806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2448 -1.2787 -0.2987 8.3488

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3203 -109.5710 -133.9170 -7.6318 8.1362 4.3427

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