GENERAL INFO

Title: Dimpropyridaz_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348968
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: -972.841080506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1873 -2.7399 1.0656 2.9458

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2611 -163.6692 -133.1032 -2.9596 -16.1428 10.1885

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Energies

Energy Value Units
SCF Done: -972.841080506 Eh
Zero-point correction 0.378686 Eh
Thermal correction to Energy 0.401037 Eh
Thermal correction to Enthalpy 0.401982 Eh
Thermal correction to Gibbs Free Energy 0.325372 Eh
Sum of electronic and zero-point Energies -972.462395 Eh
Sum of electronic and thermal Energies -972.440043 Eh
Sum of electronic and thermal Enthalpies -972.439099 Eh
Sum of electronic and thermal Free Energies -972.515708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1873 -2.7399 1.0656 2.9458

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2611 -163.6692 -133.1032 -2.9596 -16.1428 10.1885

JOB |

Energies

Energy Value Units
SCF Done: -972.841080506 Eh

Energy Value Units
HF -972.8410805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1873 -2.7399 1.0656 2.9458

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2611 -163.6692 -133.1032 -2.9596 -16.1428 10.1885

JOB |

Energies

Energy Value Units
SCF Done: -972.841080506 Eh

Energy Value Units
HF -972.8410805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1873 -2.7399 1.0656 2.9458

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2611 -163.6692 -133.1032 -2.9596 -16.1428 10.1885

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -972.905880546 Eh

Energy Value Units
HF -972.9058805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1406 -2.6556 1.0481 2.8584

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6550 -162.7447 -132.7656 -2.9430 -15.8482 9.8823

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