GENERAL INFO

Title: imazamethabenz-methyl_p_CONF12_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431285
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: -957.293941427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4627 -2.5001 -2.1383 4.7763

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1273 -120.2408 -135.2572 -12.3327 8.6224 -9.8587

JOB |

Energies

Energy Value Units
SCF Done: -957.293941427 Eh
Zero-point correction 0.337400 Eh
Thermal correction to Energy 0.358598 Eh
Thermal correction to Enthalpy 0.359542 Eh
Thermal correction to Gibbs Free Energy 0.287198 Eh
Sum of electronic and zero-point Energies -956.956541 Eh
Sum of electronic and thermal Energies -956.935343 Eh
Sum of electronic and thermal Enthalpies -956.934399 Eh
Sum of electronic and thermal Free Energies -957.006743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4627 -2.5001 -2.1383 4.7763

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1273 -120.2408 -135.2572 -12.3327 8.6224 -9.8587

JOB |

Energies

Energy Value Units
SCF Done: -957.293941427 Eh

Energy Value Units
HF -957.2939414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4627 -2.5001 -2.1383 4.7763

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1273 -120.2408 -135.2572 -12.3327 8.6224 -9.8587

JOB |

Energies

Energy Value Units
SCF Done: -957.293941427 Eh

Energy Value Units
HF -957.2939414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4627 -2.5001 -2.1383 4.7763

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1273 -120.2408 -135.2572 -12.3327 8.6224 -9.8587

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -957.357475957 Eh

Energy Value Units
HF -957.357476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4494 -2.5279 -2.1657 4.7936

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2632 -120.5898 -134.7894 -12.3207 8.5400 -9.7871

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