GENERAL INFO

Title: imazapic_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431257
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: -934.026543446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4871 1.5260 -2.2799 7.0434

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8801 -127.4720 -121.8823 20.3817 5.7186 -10.0812

JOB |

Energies

Energy Value Units
SCF Done: -934.026543446 Eh
Zero-point correction 0.297050 Eh
Thermal correction to Energy 0.316754 Eh
Thermal correction to Enthalpy 0.317698 Eh
Thermal correction to Gibbs Free Energy 0.247740 Eh
Sum of electronic and zero-point Energies -933.729493 Eh
Sum of electronic and thermal Energies -933.709790 Eh
Sum of electronic and thermal Enthalpies -933.708846 Eh
Sum of electronic and thermal Free Energies -933.778803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4871 1.5260 -2.2800 7.0434

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8801 -127.4720 -121.8823 20.3817 5.7186 -10.0812

JOB |

Energies

Energy Value Units
SCF Done: -934.026543446 Eh

Energy Value Units
HF -934.0265434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4871 1.5260 -2.2799 7.0434

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8801 -127.4720 -121.8823 20.3817 5.7186 -10.0812

JOB |

Energies

Energy Value Units
SCF Done: -934.026543446 Eh

Energy Value Units
HF -934.0265434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4871 1.5260 -2.2799 7.0434

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8801 -127.4720 -121.8823 20.3817 5.7186 -10.0812

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -934.087944012 Eh

Energy Value Units
HF -934.087944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4549 1.4241 -2.3236 7.0066

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1402 -127.3509 -121.4263 20.3140 5.6775 -10.0302

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