GENERAL INFO

Title: imazamethabenz-methyl_m_CONF58_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431298
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: -957.292039594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7225 -2.9294 1.1015 8.3326

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7456 -113.2597 -133.4945 -10.5562 -7.7717 -4.7693

JOB |

Energies

Energy Value Units
SCF Done: -957.292039595 Eh
Zero-point correction 0.337171 Eh
Thermal correction to Energy 0.358524 Eh
Thermal correction to Enthalpy 0.359468 Eh
Thermal correction to Gibbs Free Energy 0.286058 Eh
Sum of electronic and zero-point Energies -956.954869 Eh
Sum of electronic and thermal Energies -956.933516 Eh
Sum of electronic and thermal Enthalpies -956.932572 Eh
Sum of electronic and thermal Free Energies -957.005981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7225 -2.9294 1.1015 8.3326

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7456 -113.2597 -133.4945 -10.5562 -7.7717 -4.7693

JOB |

Energies

Energy Value Units
SCF Done: -957.292039594 Eh

Energy Value Units
HF -957.2920396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7225 -2.9294 1.1015 8.3326

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7456 -113.2597 -133.4945 -10.5562 -7.7717 -4.7693

JOB |

Energies

Energy Value Units
SCF Done: -957.292039594 Eh

Energy Value Units
HF -957.2920396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7225 -2.9294 1.1015 8.3326

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7456 -113.2597 -133.4945 -10.5562 -7.7717 -4.7693

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -957.355579407 Eh

Energy Value Units
HF -957.3555794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7673 -2.9481 1.1349 8.3851

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6638 -113.6205 -133.0765 -10.4576 -7.8258 -4.6113

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