GENERAL INFO

Title: imazapic_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431258
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H17N3O3
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: -934.025677875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5727 1.2870 -2.2565 7.0674

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2958 -123.9642 -122.4401 21.1361 7.6369 -9.9610

JOB |

Energies

Energy Value Units
SCF Done: -934.025677875 Eh
Zero-point correction 0.297330 Eh
Thermal correction to Energy 0.316885 Eh
Thermal correction to Enthalpy 0.317830 Eh
Thermal correction to Gibbs Free Energy 0.248824 Eh
Sum of electronic and zero-point Energies -933.728348 Eh
Sum of electronic and thermal Energies -933.708792 Eh
Sum of electronic and thermal Enthalpies -933.707848 Eh
Sum of electronic and thermal Free Energies -933.776854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5727 1.2870 -2.2565 7.0674

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2958 -123.9642 -122.4401 21.1361 7.6369 -9.9610

JOB |

Energies

Energy Value Units
SCF Done: -934.025677875 Eh

Energy Value Units
HF -934.0256779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5727 1.2870 -2.2565 7.0674

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2958 -123.9642 -122.4401 21.1362 7.6369 -9.9610

JOB |

Energies

Energy Value Units
SCF Done: -934.025677875 Eh

Energy Value Units
HF -934.0256779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5727 1.2870 -2.2565 7.0674

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2958 -123.9642 -122.4401 21.1362 7.6369 -9.9610

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -934.087015089 Eh

Energy Value Units
HF -934.0870151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5470 1.2036 -2.2984 7.0423

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7082 -123.8215 -121.9811 21.0898 7.6172 -9.9054

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