GENERAL INFO

Title: Dimpropyridaz_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348965
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

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Energies

Energy Value Units
SCF Done: -972.840627146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6413 -3.3144 3.9066 6.2854

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4925 -166.5413 -131.5060 -11.7331 -3.3864 6.8422

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Energies

Energy Value Units
SCF Done: -972.840627146 Eh
Zero-point correction 0.378756 Eh
Thermal correction to Energy 0.401063 Eh
Thermal correction to Enthalpy 0.402008 Eh
Thermal correction to Gibbs Free Energy 0.325911 Eh
Sum of electronic and zero-point Energies -972.461871 Eh
Sum of electronic and thermal Energies -972.439564 Eh
Sum of electronic and thermal Enthalpies -972.438619 Eh
Sum of electronic and thermal Free Energies -972.514716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6413 -3.3144 3.9066 6.2854

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4925 -166.5413 -131.5060 -11.7331 -3.3864 6.8422

JOB |

Energies

Energy Value Units
SCF Done: -972.840627146 Eh

Energy Value Units
HF -972.8406271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6413 -3.3144 3.9066 6.2854

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4925 -166.5413 -131.5060 -11.7331 -3.3864 6.8422

JOB |

Energies

Energy Value Units
SCF Done: -972.840627146 Eh

Energy Value Units
HF -972.8406271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6413 -3.3144 3.9066 6.2854

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4925 -166.5413 -131.5060 -11.7331 -3.3864 6.8422

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -972.905453296 Eh

Energy Value Units
HF -972.9054533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5846 -3.2117 3.7889 6.1254

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3706 -165.5279 -131.2128 -11.3749 -3.4343 6.7118

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