GENERAL INFO

Title: dymron_CONF20_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379836
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: -844.910440280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4224 0.4049 -4.5294 6.3433

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8618 -110.0914 -129.1764 4.6398 3.1665 7.2312

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Energies

Energy Value Units
SCF Done: -844.910440280 Eh
Zero-point correction 0.335764 Eh
Thermal correction to Energy 0.354851 Eh
Thermal correction to Enthalpy 0.355795 Eh
Thermal correction to Gibbs Free Energy 0.285929 Eh
Sum of electronic and zero-point Energies -844.574676 Eh
Sum of electronic and thermal Energies -844.555590 Eh
Sum of electronic and thermal Enthalpies -844.554645 Eh
Sum of electronic and thermal Free Energies -844.624511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4224 0.4049 -4.5294 6.3433

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8617 -110.0914 -129.1764 4.6398 3.1665 7.2312

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Energies

Energy Value Units
SCF Done: -844.910440280 Eh

Energy Value Units
HF -844.9104403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4225 0.4049 -4.5294 6.3433

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8618 -110.0914 -129.1764 4.6398 3.1665 7.2312

JOB |

Energies

Energy Value Units
SCF Done: -844.910440280 Eh

Energy Value Units
HF -844.9104403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4225 0.4049 -4.5294 6.3433

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8618 -110.0914 -129.1764 4.6398 3.1665 7.2312

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -844.967033474 Eh

Energy Value Units
HF -844.9670335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3822 0.3596 -4.4572 6.2610

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1629 -110.2494 -128.8006 4.4564 3.3002 7.0775

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