GENERAL INFO

Title: dymron_CONF19_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379837
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H20N2O
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: -844.910440238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4216 -0.4059 -4.5293 6.3427

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8613 -110.0936 -129.1758 4.6393 -3.1665 -7.2338

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Energies

Energy Value Units
SCF Done: -844.910440238 Eh
Zero-point correction 0.335766 Eh
Thermal correction to Energy 0.354851 Eh
Thermal correction to Enthalpy 0.355795 Eh
Thermal correction to Gibbs Free Energy 0.285941 Eh
Sum of electronic and zero-point Energies -844.574674 Eh
Sum of electronic and thermal Energies -844.555589 Eh
Sum of electronic and thermal Enthalpies -844.554645 Eh
Sum of electronic and thermal Free Energies -844.624499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4216 -0.4059 -4.5293 6.3427

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8613 -110.0936 -129.1758 4.6393 -3.1665 -7.2338

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Energies

Energy Value Units
SCF Done: -844.910440238 Eh

Energy Value Units
HF -844.9104402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4216 -0.4059 -4.5293 6.3427

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8613 -110.0936 -129.1758 4.6393 -3.1665 -7.2338

JOB |

Energies

Energy Value Units
SCF Done: -844.910440238 Eh

Energy Value Units
HF -844.9104402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4216 -0.4059 -4.5293 6.3427

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8613 -110.0936 -129.1758 4.6393 -3.1665 -7.2338

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -844.967033300 Eh

Energy Value Units
HF -844.9670333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3814 -0.3606 -4.4571 6.2604

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1626 -110.2515 -128.8000 4.4559 -3.3002 -7.0800

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