GENERAL INFO

Title: imazapic_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431256
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: -934.026543473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4879 1.5275 2.2811 7.0448

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8799 -127.4696 -121.8868 -20.3758 5.7308 10.0810

JOB |

Energies

Energy Value Units
SCF Done: -934.026543473 Eh
Zero-point correction 0.297069 Eh
Thermal correction to Energy 0.316756 Eh
Thermal correction to Enthalpy 0.317700 Eh
Thermal correction to Gibbs Free Energy 0.247946 Eh
Sum of electronic and zero-point Energies -933.729475 Eh
Sum of electronic and thermal Energies -933.709788 Eh
Sum of electronic and thermal Enthalpies -933.708843 Eh
Sum of electronic and thermal Free Energies -933.778597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4879 1.5275 2.2811 7.0448

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8799 -127.4696 -121.8868 -20.3758 5.7308 10.0810

JOB |

Energies

Energy Value Units
SCF Done: -934.026543473 Eh

Energy Value Units
HF -934.0265435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4879 1.5275 2.2811 7.0448

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8799 -127.4696 -121.8868 -20.3758 5.7308 10.0810

JOB |

Energies

Energy Value Units
SCF Done: -934.026543473 Eh

Energy Value Units
HF -934.0265435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4879 1.5275 2.2811 7.0448

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8799 -127.4696 -121.8868 -20.3758 5.7308 10.0810

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -934.087943882 Eh

Energy Value Units
HF -934.0879439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4557 1.4254 2.3248 7.0080

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1390 -127.3485 -121.4307 -20.3090 5.6888 10.0301

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