GENERAL INFO

Title: Dimpropyridaz_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348966
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H23N5O
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -972.840736943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7433 -2.9580 -1.5432 3.4181

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6151 -163.7191 -128.8718 8.2684 21.7640 -10.5272

JOB |

Energies

Energy Value Units
SCF Done: -972.840736943 Eh
Zero-point correction 0.378564 Eh
Thermal correction to Energy 0.400950 Eh
Thermal correction to Enthalpy 0.401894 Eh
Thermal correction to Gibbs Free Energy 0.325278 Eh
Sum of electronic and zero-point Energies -972.462172 Eh
Sum of electronic and thermal Energies -972.439787 Eh
Sum of electronic and thermal Enthalpies -972.438843 Eh
Sum of electronic and thermal Free Energies -972.515459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7433 -2.9580 -1.5432 3.4181

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6151 -163.7191 -128.8718 8.2684 21.7640 -10.5272

JOB |

Energies

Energy Value Units
SCF Done: -972.840736943 Eh

Energy Value Units
HF -972.8407369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7433 -2.9580 -1.5432 3.4181

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6151 -163.7191 -128.8718 8.2684 21.7640 -10.5272

JOB |

Energies

Energy Value Units
SCF Done: -972.840736943 Eh

Energy Value Units
HF -972.8407369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7433 -2.9580 -1.5432 3.4181

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6151 -163.7191 -128.8718 8.2684 21.7640 -10.5272

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -972.905538742 Eh

Energy Value Units
HF -972.9055387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7665 -2.8600 -1.5038 3.3210

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8595 -162.8486 -128.5745 8.0523 21.3205 -10.2196

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