GENERAL INFO

Title: imazapic_CONF16_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431259
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: -934.026057147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1767 2.7393 -1.6537 8.7805

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3426 -118.8054 -123.1614 -14.1035 4.6762 -3.9787

JOB |

Energies

Energy Value Units
SCF Done: -934.026057147 Eh
Zero-point correction 0.297131 Eh
Thermal correction to Energy 0.316802 Eh
Thermal correction to Enthalpy 0.317746 Eh
Thermal correction to Gibbs Free Energy 0.248183 Eh
Sum of electronic and zero-point Energies -933.728926 Eh
Sum of electronic and thermal Energies -933.709255 Eh
Sum of electronic and thermal Enthalpies -933.708311 Eh
Sum of electronic and thermal Free Energies -933.777874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1767 2.7393 -1.6537 8.7805

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3426 -118.8054 -123.1614 -14.1035 4.6762 -3.9787

JOB |

Energies

Energy Value Units
SCF Done: -934.026057147 Eh

Energy Value Units
HF -934.0260571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1767 2.7393 -1.6537 8.7805

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3426 -118.8054 -123.1614 -14.1035 4.6762 -3.9787

JOB |

Energies

Energy Value Units
SCF Done: -934.026057147 Eh

Energy Value Units
HF -934.0260571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1767 2.7393 -1.6537 8.7805

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3426 -118.8054 -123.1614 -14.1035 4.6762 -3.9787

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -934.087453905 Eh

Energy Value Units
HF -934.0874539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1728 2.6506 -1.7015 8.7587

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4949 -118.6912 -122.7018 -13.9784 4.4788 -4.1311

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