GENERAL INFO

Title: imazapic_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431260
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: -934.026057193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1771 2.7384 -1.6549 8.7807

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3388 -118.8078 -123.1588 -14.1093 4.6646 -3.9850

JOB |

Energies

Energy Value Units
SCF Done: -934.026057193 Eh
Zero-point correction 0.297129 Eh
Thermal correction to Energy 0.316801 Eh
Thermal correction to Enthalpy 0.317745 Eh
Thermal correction to Gibbs Free Energy 0.248176 Eh
Sum of electronic and zero-point Energies -933.728928 Eh
Sum of electronic and thermal Energies -933.709256 Eh
Sum of electronic and thermal Enthalpies -933.708312 Eh
Sum of electronic and thermal Free Energies -933.777881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1770 2.7384 -1.6548 8.7807

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3388 -118.8078 -123.1588 -14.1093 4.6646 -3.9850

JOB |

Energies

Energy Value Units
SCF Done: -934.026057193 Eh

Energy Value Units
HF -934.0260572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1771 2.7384 -1.6549 8.7807

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3388 -118.8078 -123.1588 -14.1093 4.6646 -3.9850

JOB |

Energies

Energy Value Units
SCF Done: -934.026057193 Eh

Energy Value Units
HF -934.0260572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1771 2.7384 -1.6549 8.7807

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3388 -118.8078 -123.1588 -14.1093 4.6646 -3.9850

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -934.087454223 Eh

Energy Value Units
HF -934.0874542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1731 2.6497 -1.7026 8.7589

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4911 -118.6937 -122.6992 -13.9842 4.4672 -4.1374

Report data Creative Commons License
This HTML file Creative Commons License